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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:44:54 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062458

Secondary Accession Numbers

HMDB62458

Metabolite Identification

Common Name

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

Description

cholest-5-en-3b-yl (9Z-tetradecenoate), also known as Cholesteryl myristoleate, (Z)-isomer, is classified as a member of the Cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. cholest-5-en-3b-yl (9Z-tetradecenoate) is considered to be practically insoluble (in water) and basic. cholest-5-en-3b-yl (9Z-tetradecenoate) is a sterol lipid molecule

Structure

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


  Mrv1652303231702442D          

 51 54  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
    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
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 23 50  1  0  0  0  0
 29 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END

HMDB0062458
     RDKit          3D
cholest-5-en-3b-yl (9Z-tetradecenoate)
113116  0  0  0  0  0  0  0  0999 V2000
   15.9995   -0.3680    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    0.2584    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7164    0.3161    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    0.9331    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4839    0.9655   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    0.3521   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842   -0.4432    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786   -1.8770    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -1.9645   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935   -1.4309   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -2.1389    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -1.5479    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -1.6462   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.1366   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -2.0055   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    0.1899   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.5237   -0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8436    1.2993    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.1239    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    1.6751   -0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5587    3.1874   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.4522   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.3197   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    1.3746   -3.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    1.6037   -1.8628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6834    1.0275   -0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5394    1.0671    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568    0.2196    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    0.7917   -0.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0677    2.1755   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    0.8297   -1.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6961    1.2384   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    0.5262   -2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724   -0.1701   -1.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6315   -0.7141   -0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4419   -1.6709   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615    0.3027    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5234   -0.1118    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6217   -0.9873    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6327   -1.2345    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8660   -1.9059    2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6782   -2.1829    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    1.3604   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8545   -1.4791    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341    0.0527    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7995   -0.2271    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2278   -0.3387    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428    1.2909    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0879    0.9273   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5715   -0.7260    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9849    0.5232    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6598    2.0055    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068    1.5494   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    0.4438   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051   -0.4751    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652   -0.0419    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968   -2.4653    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482   -2.3438    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838   -3.0278   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -1.4145   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -1.4760   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -0.3573   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -3.2126    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -2.0671    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -2.0995    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.4950    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -1.1028   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -2.7093   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.4056   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.8002    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    2.3644    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.6128    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.0182    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    3.4506   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    3.7442   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    3.5437    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    1.1500   -3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.1812   -3.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    0.4309   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    2.7034   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -0.0423   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    0.6037    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.0987    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713    0.1728    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -0.7904    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    2.3579   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    2.9103   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    2.4912    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -0.2335   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    2.3231   -3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242    0.8640   -4.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -0.2056   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8120    1.2332   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -1.0655   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456   -1.3650    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3633   -1.2391   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -1.8264   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4862   -2.6926   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880    1.0070    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9499    1.0201   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0677    0.7990    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970   -0.5690    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2851   -1.9748    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1534   -0.4669   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0435   -0.2554    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5167   -2.5819    3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0099   -2.4509    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4346   -1.0924    3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2489   -2.6867    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1366   -2.9229    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3407   -1.5667    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.3855   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    0.8565   -2.6246 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 22 23  2  0
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 29 30  1  1
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 40 42  1  0
 22 43  1  0
 43 17  1  0
 26 20  1  0
 34 29  1  0
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 13 68  1  0
 17 69  1  6
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 38101  1  0
 38102  1  0
 39103  1  0
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 42109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 43113  1  0
M  END


  Mrv1652303231702442D          

 51 54  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
    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
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 23 50  1  0  0  0  0
 29 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062458

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCC)=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/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h10-11,22,31-32,34-38H,7-9,12-21,23-30H2,1-6H3/b11-10-/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1

> <INCHI_KEY>
LAMGDJMPDNVWTB-BJZZQDJASA-N

> <FORMULA>
C41H70O2

> <MOLECULAR_WEIGHT>
595.009

> <EXACT_MASS>
594.537581494

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.35582883711322

> <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)-tetradec-9-enoate

> <ALOGPS_LOGP>
10.15

> <JCHEM_LOGP>
12.782883946333335

> <ALOGPS_LOGS>
-7.99

> <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>
186.1225

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-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)-tetradec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062458
     RDKit          3D
cholest-5-en-3b-yl (9Z-tetradecenoate)
113116  0  0  0  0  0  0  0  0999 V2000
   15.9995   -0.3680    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    0.2584    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7164    0.3161    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    0.9331    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4839    0.9655   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    0.3521   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842   -0.4432    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786   -1.8770    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -1.9645   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935   -1.4309   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -2.1389    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -1.5479    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -1.6462   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.1366   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -2.0055   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    0.1899   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.5237   -0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8436    1.2993    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.1239    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    1.6751   -0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5587    3.1874   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.4522   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.3197   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    1.3746   -3.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    1.6037   -1.8628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6834    1.0275   -0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5394    1.0671    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568    0.2196    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    0.7917   -0.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0677    2.1755   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    0.8297   -1.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6961    1.2384   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    0.5262   -2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724   -0.1701   -1.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6315   -0.7141   -0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4419   -1.6709   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615    0.3027    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5234   -0.1118    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6217   -0.9873    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6327   -1.2345    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8660   -1.9059    2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6782   -2.1829    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    1.3604   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8545   -1.4791    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341    0.0527    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7995   -0.2271    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2278   -0.3387    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428    1.2909    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0879    0.9273   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5715   -0.7260    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9849    0.5232    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6598    2.0055    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068    1.5494   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    0.4438   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051   -0.4751    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652   -0.0419    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968   -2.4653    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482   -2.3438    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838   -3.0278   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -1.4145   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -1.4760   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -0.3573   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -3.2126    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -2.0671    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -2.0995    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.4950    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -1.1028   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -2.7093   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.4056   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.8002    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    2.3644    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.6128    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.0182    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    3.4506   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    3.7442   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    3.5437    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    1.1500   -3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.1812   -3.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    0.4309   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    2.7034   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -0.0423   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    0.6037    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.0987    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713    0.1728    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -0.7904    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    2.3579   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    2.9103   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    2.4912    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -0.2335   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    2.3231   -3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242    0.8640   -4.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -0.2056   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8120    1.2332   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -1.0655   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456   -1.3650    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3633   -1.2391   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -1.8264   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4862   -2.6926   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880    1.0070    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9499    1.0201   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0677    0.7990    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970   -0.5690    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2851   -1.9748    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1534   -0.4669   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0435   -0.2554    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5167   -2.5819    3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0099   -2.4509    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4346   -1.0924    3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2489   -2.6867    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1366   -2.9229    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3407   -1.5667    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.3855   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    0.8565   -2.6246 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 22 43  1  0
 43 17  1  0
 26 20  1  0
 34 29  1  0
 31 25  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 17 69  1  6
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 23 77  1  0
 24 78  1  0
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 25 80  1  1
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 28 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  6
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  6
 35 95  1  1
 36 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 43113  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      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      17.338  -5.390   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+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  O   UNK     0      28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.341  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      30.675  -2.310   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      36.009  -6.930   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      37.343  -6.160   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      37.504  -4.628   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      38.808  -5.684   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.713  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.808  -8.176   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      40.329  -8.417   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      39.284  -9.641   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      37.777  -9.320   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      38.253 -10.785   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.790  -9.961   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.266 -11.425   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.772 -11.746   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.248 -13.210   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.754 -13.530   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.218 -14.355   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.343  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.504  -9.232   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.009  -8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.676  -7.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      34.676  -4.620   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   26                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   50                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   19                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   50                                             
CONECT   30   29                                                            
CONECT   31   29   32   33   46                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   46                                             
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   35   31   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   23   29   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0062458
HETATM    1  C1  UNL     1      16.000  -0.368   1.372  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.688   0.258   1.854  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.716   0.316   0.698  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.386   0.933   1.126  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.484   0.966  -0.037  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.347   0.352  -0.060  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.784  -0.443   1.015  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.579  -1.877   0.564  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.685  -1.965  -0.613  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.293  -1.431  -0.425  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.517  -2.139   0.626  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.140  -1.548   0.759  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.413  -1.646  -0.532  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.025  -1.137  -0.517  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.090  -2.005  -0.498  1.00  0.00           O  
HETATM   16  O2  UNL     1       2.663   0.190  -0.524  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.294   0.524  -0.529  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.844   1.299   0.691  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.685   1.124   0.732  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.351   1.675  -0.507  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.559   3.187  -0.354  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.574   1.452  -1.727  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.184   1.320  -2.893  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.633   1.375  -3.111  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.454   1.604  -1.863  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.683   1.028  -0.668  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.539   1.067   0.578  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.757   0.220   0.372  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.585   0.792  -0.737  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.068   2.175  -0.502  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.687   0.830  -1.989  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.696   1.238  -3.005  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.989   0.526  -2.551  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.572  -0.170  -1.313  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.632  -0.714  -0.424  1.00  0.00           C  
HETATM   36  C34 UNL     1      -8.442  -1.671  -1.320  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.462   0.303   0.246  1.00  0.00           C  
HETATM   38  C36 UNL     1      -9.523  -0.112   1.195  1.00  0.00           C  
HETATM   39  C37 UNL     1     -10.622  -0.987   0.680  1.00  0.00           C  
HETATM   40  C38 UNL     1     -11.633  -1.235   1.811  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.866  -1.906   2.929  1.00  0.00           C  
HETATM   42  C40 UNL     1     -12.678  -2.183   1.233  1.00  0.00           C  
HETATM   43  C41 UNL     1       0.920   1.360  -1.730  1.00  0.00           C  
HETATM   44  H1  UNL     1      15.855  -1.479   1.267  1.00  0.00           H  
HETATM   45  H2  UNL     1      16.234   0.053   0.386  1.00  0.00           H  
HETATM   46  H3  UNL     1      16.800  -0.227   2.105  1.00  0.00           H  
HETATM   47  H4  UNL     1      14.228  -0.339   2.654  1.00  0.00           H  
HETATM   48  H5  UNL     1      14.943   1.291   2.160  1.00  0.00           H  
HETATM   49  H6  UNL     1      14.088   0.927  -0.135  1.00  0.00           H  
HETATM   50  H7  UNL     1      13.572  -0.726   0.337  1.00  0.00           H  
HETATM   51  H8  UNL     1      11.985   0.523   2.043  1.00  0.00           H  
HETATM   52  H9  UNL     1      12.660   2.005   1.380  1.00  0.00           H  
HETATM   53  H10 UNL     1      11.807   1.549  -0.931  1.00  0.00           H  
HETATM   54  H11 UNL     1       9.750   0.444  -0.981  1.00  0.00           H  
HETATM   55  H12 UNL     1      10.305  -0.475   1.965  1.00  0.00           H  
HETATM   56  H13 UNL     1       8.765  -0.042   1.238  1.00  0.00           H  
HETATM   57  H14 UNL     1       9.197  -2.465   1.424  1.00  0.00           H  
HETATM   58  H15 UNL     1      10.548  -2.344   0.286  1.00  0.00           H  
HETATM   59  H16 UNL     1       8.684  -3.028  -0.951  1.00  0.00           H  
HETATM   60  H17 UNL     1       9.142  -1.414  -1.483  1.00  0.00           H  
HETATM   61  H18 UNL     1       6.809  -1.476  -1.428  1.00  0.00           H  
HETATM   62  H19 UNL     1       7.345  -0.357  -0.170  1.00  0.00           H  
HETATM   63  H20 UNL     1       6.377  -3.213   0.369  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.981  -2.067   1.635  1.00  0.00           H  
HETATM   65  H22 UNL     1       4.564  -2.100   1.557  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.177  -0.495   1.149  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.913  -1.103  -1.367  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.401  -2.709  -0.838  1.00  0.00           H  
HETATM   69  H26 UNL     1       0.651  -0.406  -0.579  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.201   0.800   1.625  1.00  0.00           H  
HETATM   71  H28 UNL     1       1.069   2.364   0.651  1.00  0.00           H  
HETATM   72  H29 UNL     1      -1.133   1.613   1.596  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.835   0.018   0.710  1.00  0.00           H  
HETATM   74  H31 UNL     1      -2.595   3.451  -0.147  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.219   3.744  -1.240  1.00  0.00           H  
HETATM   76  H33 UNL     1      -0.932   3.544   0.508  1.00  0.00           H  
HETATM   77  H34 UNL     1      -0.564   1.150  -3.803  1.00  0.00           H  
HETATM   78  H35 UNL     1      -2.845   2.181  -3.877  1.00  0.00           H  
HETATM   79  H36 UNL     1      -2.954   0.431  -3.641  1.00  0.00           H  
HETATM   80  H37 UNL     1      -3.551   2.703  -1.771  1.00  0.00           H  
HETATM   81  H38 UNL     1      -2.528  -0.042  -0.915  1.00  0.00           H  
HETATM   82  H39 UNL     1      -2.945   0.604   1.388  1.00  0.00           H  
HETATM   83  H40 UNL     1      -3.768   2.099   0.912  1.00  0.00           H  
HETATM   84  H41 UNL     1      -5.371   0.173   1.300  1.00  0.00           H  
HETATM   85  H42 UNL     1      -4.415  -0.790   0.072  1.00  0.00           H  
HETATM   86  H43 UNL     1      -7.045   2.358  -0.955  1.00  0.00           H  
HETATM   87  H44 UNL     1      -5.385   2.910  -1.031  1.00  0.00           H  
HETATM   88  H45 UNL     1      -5.977   2.491   0.567  1.00  0.00           H  
HETATM   89  H46 UNL     1      -4.405  -0.234  -2.228  1.00  0.00           H  
HETATM   90  H47 UNL     1      -5.844   2.323  -3.088  1.00  0.00           H  
HETATM   91  H48 UNL     1      -5.424   0.864  -4.003  1.00  0.00           H  
HETATM   92  H49 UNL     1      -7.290  -0.206  -3.340  1.00  0.00           H  
HETATM   93  H50 UNL     1      -7.812   1.233  -2.463  1.00  0.00           H  
HETATM   94  H51 UNL     1      -5.959  -1.065  -1.640  1.00  0.00           H  
HETATM   95  H52 UNL     1      -7.146  -1.365   0.325  1.00  0.00           H  
HETATM   96  H53 UNL     1      -9.363  -1.239  -1.690  1.00  0.00           H  
HETATM   97  H54 UNL     1      -7.812  -1.826  -2.259  1.00  0.00           H  
HETATM   98  H55 UNL     1      -8.486  -2.693  -0.901  1.00  0.00           H  
HETATM   99  H56 UNL     1      -7.788   1.007   0.843  1.00  0.00           H  
HETATM  100  H57 UNL     1      -8.950   1.020  -0.470  1.00  0.00           H  
HETATM  101  H58 UNL     1     -10.068   0.799   1.623  1.00  0.00           H  
HETATM  102  H59 UNL     1      -9.097  -0.569   2.134  1.00  0.00           H  
HETATM  103  H60 UNL     1     -10.285  -1.975   0.290  1.00  0.00           H  
HETATM  104  H61 UNL     1     -11.153  -0.467  -0.129  1.00  0.00           H  
HETATM  105  H62 UNL     1     -12.044  -0.255   2.075  1.00  0.00           H  
HETATM  106  H63 UNL     1     -11.517  -2.582   3.523  1.00  0.00           H  
HETATM  107  H64 UNL     1     -10.010  -2.451   2.493  1.00  0.00           H  
HETATM  108  H65 UNL     1     -10.435  -1.092   3.565  1.00  0.00           H  
HETATM  109  H66 UNL     1     -13.249  -2.687   2.035  1.00  0.00           H  
HETATM  110  H67 UNL     1     -12.137  -2.923   0.600  1.00  0.00           H  
HETATM  111  H68 UNL     1     -13.341  -1.567   0.595  1.00  0.00           H  
HETATM  112  H69 UNL     1       1.322   2.385  -1.584  1.00  0.00           H  
HETATM  113  H70 UNL     1       1.309   0.856  -2.625  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6    6   53
CONECT    6    7   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   43   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   22   26
CONECT   21   74   75   76
CONECT   22   23   23   43
CONECT   23   24   77
CONECT   24   25   78   79
CONECT   25   26   31   80
CONECT   26   27   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   31   34
CONECT   30   86   87   88
CONECT   31   32   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35   94
CONECT   35   36   37   95
CONECT   36   96   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41   42  105
CONECT   41  106  107  108
CONECT   42  109  110  111
CONECT   43  112  113
END

HMDB0062458
     RDKit          3D
cholest-5-en-3b-yl (9Z-tetradecenoate)
113116  0  0  0  0  0  0  0  0999 V2000
   15.9995   -0.3680    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    0.2584    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7164    0.3161    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    0.9331    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4839    0.9655   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    0.3521   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842   -0.4432    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786   -1.8770    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -1.9645   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935   -1.4309   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -2.1389    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -1.5479    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -1.6462   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.1366   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -2.0055   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    0.1899   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.5237   -0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8436    1.2993    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.1239    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    1.6751   -0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5587    3.1874   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.4522   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.3197   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    1.3746   -3.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    1.6037   -1.8628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6834    1.0275   -0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5394    1.0671    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568    0.2196    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    0.7917   -0.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0677    2.1755   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    0.8297   -1.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6961    1.2384   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    0.5262   -2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724   -0.1701   -1.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6315   -0.7141   -0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4419   -1.6709   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615    0.3027    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5234   -0.1118    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6217   -0.9873    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6327   -1.2345    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8660   -1.9059    2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6782   -2.1829    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    1.3604   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8545   -1.4791    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2341    0.0527    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7995   -0.2271    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2278   -0.3387    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428    1.2909    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0879    0.9273   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5715   -0.7260    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9849    0.5232    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6598    2.0055    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068    1.5494   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    0.4438   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3051   -0.4751    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652   -0.0419    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968   -2.4653    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482   -2.3438    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838   -3.0278   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -1.4145   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -1.4760   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -0.3573   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -3.2126    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -2.0671    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -2.0995    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.4950    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -1.1028   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -2.7093   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.4056   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.8002    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    2.3644    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.6128    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.0182    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    3.4506   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    3.7442   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    3.5437    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    1.1500   -3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.1812   -3.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    0.4309   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    2.7034   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -0.0423   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    0.6037    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.0987    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713    0.1728    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -0.7904    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    2.3579   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    2.9103   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    2.4912    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -0.2335   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    2.3231   -3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242    0.8640   -4.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2901   -0.2056   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8120    1.2332   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -1.0655   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456   -1.3650    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3633   -1.2391   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -1.8264   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4862   -2.6926   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880    1.0070    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9499    1.0201   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0677    0.7990    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970   -0.5690    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2851   -1.9748    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1534   -0.4669   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0435   -0.2554    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5167   -2.5819    3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0099   -2.4509    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4346   -1.0924    3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2489   -2.6867    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1366   -2.9229    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3407   -1.5667    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.3855   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    0.8565   -2.6246 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
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 22 23  2  0
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 28 29  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
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 22 43  1  0
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 26 20  1  0
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  1 44  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholest-5-en-3b-yl (9Z-tetradecenoic acid)	Generator
Cholesteryl myristoleate	HMDB
Cholesteryl myristoleate, (Z)-isomer	HMDB

Chemical Formula

C₄₁H₇₀O₂

Average Molecular Weight

595.009

Monoisotopic Molecular Weight

594.537581494

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)-tetradec-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)-tetradec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC)=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/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h10-11,22,31-32,34-38H,7-9,12-21,23-30H2,1-6H3/b11-10-/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1

InChI Key

LAMGDJMPDNVWTB-BJZZQDJASA-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 (LMST01020021 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.1e-06 g/l	ALOGPS
LogP	10.15	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.15	ALOGPS
logP	12.78	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	18	ChemAxon
Refractivity	186.12 m³·mol⁻¹	ChemAxon
Polarizability	78.36 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]-	289.602	30932474
DeepCCS	[M+Na]+	263.377	30932474
AllCCS	[M+H]+	252.3	32859911
AllCCS	[M+H-H2O]+	251.8	32859911
AllCCS	[M+NH4]+	252.7	32859911
AllCCS	[M+Na]+	252.8	32859911
AllCCS	[M-H]-	208.6	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	219.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cholest-5-en-3b-yl (9Z-tetradecenoate)	[H]\C(CCCC)=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]	4124.0	Standard polar	33892256
cholest-5-en-3b-yl (9Z-tetradecenoate)	[H]\C(CCCC)=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]	4484.2	Standard non polar	33892256
cholest-5-en-3b-yl (9Z-tetradecenoate)	[H]\C(CCCC)=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]	4400.3	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-tetradecenoate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pl-3418190000-6bfd4134227bd47fb054	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-tetradecenoate) 10V, Positive-QTOF	splash10-0002-1124190000-18feaa199a3d2b9b947b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 20V, Positive-QTOF	splash10-06dr-5519130000-ae3c43feecf6f7830ba4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 40V, Positive-QTOF	splash10-05xr-5809140000-3e7aa7d1af18652816b4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 10V, Negative-QTOF	splash10-0006-0014090000-e703f44a2fc2d45015be	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 20V, Negative-QTOF	splash10-000i-0139030000-c2d211a315fabdb5c6ff	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 40V, Negative-QTOF	splash10-0673-2019000000-e9eead5837cb89a623ca	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 10V, Positive-QTOF	splash10-014j-4019070000-e699fbbca6dfdccc25f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 20V, Positive-QTOF	splash10-0aou-9311010000-a7710a547b76f4b32183	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 40V, Positive-QTOF	splash10-00ou-9100000000-e1a18481fbc60eeba54f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 10V, Negative-QTOF	splash10-0006-0010090000-8ec7d100563cfe51ee24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 20V, Negative-QTOF	splash10-0006-0014090000-a1922736e99c15f91945	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3b-yl (9Z-tetradecenoate) 40V, Negative-QTOF	splash10-052o-3636190000-ccbfb603db3f55618583	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

Not Available

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 (9Z-tetradecenoate) (HMDB0062458)

MOL for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

3D MOL for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

3D SDF for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

3D-SDF for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

PDB for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

3D PDB for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

SMILES for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

INCHI for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

Structure for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

3D Structure for HMDB0062458 (cholest-5-en-3b-yl (9Z-tetradecenoate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra