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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:45:26 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062459

Secondary Accession Numbers

HMDB62459

Metabolite Identification

Common Name

cholest-5-en-3beta-yl eicosanoate

Description

20:0 cholesterol ester belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Thus, 20:0 cholesterol ester is considered to be a sterol lipid molecule. 20:0 cholesterol ester is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303231702452D          

 55 58  0  0  1  0            999 V2000
   -7.0103   -1.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2033   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8172   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6242   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8791   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6861   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3271   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3152   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9853    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8020   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    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
   10.0026    2.4750    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    2.4750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  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
  7  9  1  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  6  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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 22 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0062459
     RDKit          3D
cholest-5-en-3beta-yl eicosanoate
133136  0  0  0  0  0  0  0  0999 V2000
   12.9051   -0.2878   -3.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007   -0.5244   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2348    0.2363   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891    1.6946   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3316    2.5939   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    2.3054   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    3.1894   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    3.1367   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199    1.9820   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327    0.6216   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026    0.3291    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815    0.5810    2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -0.0051    2.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302   -1.4959    3.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -2.2272    1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   -1.9617    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -2.5155    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -2.2384    3.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -2.8681    4.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.1889    3.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.0116    4.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -2.7386    2.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.9799    2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3296   -1.6910    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.6582    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -1.1619    0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9911   -2.3458   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -1.5620    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -1.0230    3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225    0.0444    2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -0.2390    1.5555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7551   -0.0691    0.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0955    0.1399   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    1.0099   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817    0.6910   -0.1529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8151   -0.7273   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    0.8517    1.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1139    0.9852    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    2.0644    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4921    1.7178   -0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8184    1.5332   -0.8829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6043    0.4076   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6648    1.7644   -2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6400    1.7341   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4381    0.7517   -4.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4474   -0.1864   -3.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1875   -1.3021   -2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7426    0.5255   -3.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -2.6077    2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7964    0.3924   -3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -1.2772   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0639    0.1560   -4.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -0.2176   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3435   -1.5981   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4609   -0.1179   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    0.0011   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8343    1.8784   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3354    2.0134   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0872    2.5882   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    3.6417   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3892    2.5966   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    1.2474   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    2.9901   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    4.2682   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    3.3809   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    4.0560   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    2.2687    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    1.9151   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    0.1994   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -0.0166   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0628    0.9171    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -0.7214    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944    1.7288    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8977    0.3494    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    0.3806    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.4946    3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -1.8507    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193   -1.6626    4.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -2.0530    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788   -3.3596    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -2.3079    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -0.8374    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -2.1610    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672   -3.6608    2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -1.2048    4.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -2.8220    4.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.6844    5.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -3.9634    4.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.9781    2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -2.5854    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -1.2076    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.2648    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -0.4385   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -2.0083   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -3.1517    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -2.7625   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -1.3250    4.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.0597    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924   -0.0844    3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512   -1.2514    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.8900    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.7889   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    0.6612   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    2.0744   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928    0.9600   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   -1.3160   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4366   -1.1982    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608   -0.9802   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    1.8155    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842    1.4102    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976    0.0882    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071    2.1281    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3872    3.0206    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0749    2.6667   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3836    2.4700   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7214    0.5457   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3779   -0.5982   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5435    0.3538    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7862    1.0929   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1874    2.8379   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3419    2.6749   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1292    2.3479   -4.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9077    1.2894   -4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7126    0.0611   -4.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8602   -0.7037   -4.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5971   -1.2041   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1019   -1.6124   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6943   -2.2586   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0183    1.2511   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6393    0.9214   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5220   -0.2607   -3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -3.5711    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -2.8223    3.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
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 28 49  1  0
 49 23  1  0
 32 26  1  0
 40 35  1  0
 37 31  1  0
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  2 53  1  0
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  3 56  1  0
  4 57  1  0
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 31100  1  1
 32101  1  1
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 36106  1  0
 36107  1  0
 36108  1  0
 37109  1  6
 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 40114  1  6
 41115  1  1
 42116  1  0
 42117  1  0
 42118  1  0
 43119  1  0
 43120  1  0
 44121  1  0
 44122  1  0
 45123  1  0
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 47127  1  0
 47128  1  0
 48129  1  0
 48130  1  0
 48131  1  0
 49132  1  0
 49133  1  0
M  END


  Mrv1652303231702452D          

 55 58  0  0  1  0            999 V2000
   -7.0103   -1.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2033   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8172   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6242   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8791   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6861   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3271   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3152   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9853    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8020   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    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
   10.0026    2.4750    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    2.4750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  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
  7  9  1  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  6  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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 22 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062459

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

> <INCHI_KEY>
SUOVMGLZSOAHJY-JREUTYQLSA-N

> <FORMULA>
C47H84O2

> <MOLECULAR_WEIGHT>
681.187

> <EXACT_MASS>
680.647131945

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
92.77236679481715

> <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 icosanoate

> <ALOGPS_LOGP>
10.96

> <JCHEM_LOGP>
15.812217593

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
212.61189999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-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 icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062459
     RDKit          3D
cholest-5-en-3beta-yl eicosanoate
133136  0  0  0  0  0  0  0  0999 V2000
   12.9051   -0.2878   -3.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007   -0.5244   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2348    0.2363   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891    1.6946   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3316    2.5939   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    2.3054   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    3.1894   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    3.1367   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199    1.9820   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327    0.6216   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026    0.3291    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815    0.5810    2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -0.0051    2.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302   -1.4959    3.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -2.2272    1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   -1.9617    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -2.5155    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -2.2384    3.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -2.8681    4.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.1889    3.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.0116    4.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -2.7386    2.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.9799    2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3296   -1.6910    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.6582    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -1.1619    0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9911   -2.3458   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -1.5620    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -1.0230    3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225    0.0444    2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -0.2390    1.5555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7551   -0.0691    0.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0955    0.1399   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    1.0099   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817    0.6910   -0.1529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8151   -0.7273   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    0.8517    1.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.8522    2.0644    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0     -13.086  -3.405   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0     -12.610  -1.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.579  -3.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.116  -2.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.592  -3.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.099  -4.046   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.574  -5.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.081  -5.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.544  -6.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.134  -0.476   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0     -13.655  -0.717   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0     -13.039   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.134   2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -9.336   0.770   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0     -10.669   3.080   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -8.002   3.080   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.830  -1.532   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12   32                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   32                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   28                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   34                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   16   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   10   14   33                                             
CONECT   33   32                                                            
CONECT   34   22   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

COMPND    HMDB0062459
HETATM    1  C1  UNL     1      12.905  -0.288  -3.617  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.501  -0.524  -2.190  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.235   0.236  -1.846  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.489   1.695  -2.055  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.332   2.594  -1.736  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.085   2.305  -2.553  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.958   3.189  -2.202  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.325   3.137  -0.878  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.520   1.982  -0.473  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.033   0.622  -0.350  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.103   0.329   0.630  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.881   0.581   2.047  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.869  -0.005   2.911  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.830  -1.496   3.099  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.325  -2.227   1.921  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.882  -1.962   1.642  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.850  -2.516   2.522  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.882  -2.238   3.957  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.575  -2.868   4.545  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.457  -2.189   3.905  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.186  -1.012   4.309  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.675  -2.739   2.895  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.366  -1.980   2.380  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.330  -1.691   0.921  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.364  -0.658   0.556  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.784  -1.162   0.913  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.991  -2.346  -0.016  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.700  -1.562   2.325  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.434  -1.023   3.254  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.422   0.044   2.976  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.955  -0.239   1.556  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.755  -0.069   0.661  1.00  0.00           C  
HETATM   33  C31 UNL     1      -4.095   0.140  -0.774  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.266   1.010  -1.034  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.482   0.691  -0.153  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.815  -0.727  -0.360  1.00  0.00           C  
HETATM   37  C35 UNL     1      -5.896   0.852   1.256  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.114   0.985   2.099  1.00  0.00           C  
HETATM   39  C37 UNL     1      -7.852   2.064   1.285  1.00  0.00           C  
HETATM   40  C38 UNL     1      -7.492   1.718  -0.152  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.818   1.533  -0.883  1.00  0.00           C  
HETATM   42  C40 UNL     1      -9.604   0.408  -0.355  1.00  0.00           C  
HETATM   43  C41 UNL     1      -8.665   1.764  -2.320  1.00  0.00           C  
HETATM   44  C42 UNL     1      -9.640   1.734  -3.370  1.00  0.00           C  
HETATM   45  C43 UNL     1     -10.438   0.752  -4.018  1.00  0.00           C  
HETATM   46  C44 UNL     1     -11.447  -0.186  -3.592  1.00  0.00           C  
HETATM   47  C45 UNL     1     -11.188  -1.302  -2.668  1.00  0.00           C  
HETATM   48  C46 UNL     1     -12.743   0.526  -3.115  1.00  0.00           C  
HETATM   49  C47 UNL     1      -1.722  -2.608   2.706  1.00  0.00           C  
HETATM   50  H1  UNL     1      13.796   0.392  -3.636  1.00  0.00           H  
HETATM   51  H2  UNL     1      13.244  -1.277  -4.033  1.00  0.00           H  
HETATM   52  H3  UNL     1      12.064   0.156  -4.171  1.00  0.00           H  
HETATM   53  H4  UNL     1      13.332  -0.218  -1.509  1.00  0.00           H  
HETATM   54  H5  UNL     1      12.344  -1.598  -1.986  1.00  0.00           H  
HETATM   55  H6  UNL     1      10.461  -0.118  -2.572  1.00  0.00           H  
HETATM   56  H7  UNL     1      10.903   0.001  -0.833  1.00  0.00           H  
HETATM   57  H8  UNL     1      11.834   1.878  -3.104  1.00  0.00           H  
HETATM   58  H9  UNL     1      12.335   2.013  -1.388  1.00  0.00           H  
HETATM   59  H10 UNL     1      10.087   2.588  -0.680  1.00  0.00           H  
HETATM   60  H11 UNL     1      10.709   3.642  -2.021  1.00  0.00           H  
HETATM   61  H12 UNL     1       9.389   2.597  -3.616  1.00  0.00           H  
HETATM   62  H13 UNL     1       8.858   1.247  -2.629  1.00  0.00           H  
HETATM   63  H14 UNL     1       7.140   2.990  -2.968  1.00  0.00           H  
HETATM   64  H15 UNL     1       8.232   4.268  -2.411  1.00  0.00           H  
HETATM   65  H16 UNL     1       8.137   3.381  -0.119  1.00  0.00           H  
HETATM   66  H17 UNL     1       6.656   4.056  -0.798  1.00  0.00           H  
HETATM   67  H18 UNL     1       5.889   2.269   0.441  1.00  0.00           H  
HETATM   68  H19 UNL     1       5.668   1.915  -1.261  1.00  0.00           H  
HETATM   69  H20 UNL     1       7.342   0.199  -1.339  1.00  0.00           H  
HETATM   70  H21 UNL     1       6.136  -0.017  -0.013  1.00  0.00           H  
HETATM   71  H22 UNL     1       9.063   0.917   0.332  1.00  0.00           H  
HETATM   72  H23 UNL     1       8.485  -0.721   0.442  1.00  0.00           H  
HETATM   73  H24 UNL     1       7.794   1.729   2.209  1.00  0.00           H  
HETATM   74  H25 UNL     1       8.898   0.349   2.578  1.00  0.00           H  
HETATM   75  H26 UNL     1       5.838   0.381   2.602  1.00  0.00           H  
HETATM   76  H27 UNL     1       6.988   0.495   3.938  1.00  0.00           H  
HETATM   77  H28 UNL     1       7.903  -1.851   3.345  1.00  0.00           H  
HETATM   78  H29 UNL     1       6.319  -1.663   4.060  1.00  0.00           H  
HETATM   79  H30 UNL     1       6.863  -2.053   0.971  1.00  0.00           H  
HETATM   80  H31 UNL     1       6.479  -3.360   2.063  1.00  0.00           H  
HETATM   81  H32 UNL     1       4.619  -2.308   0.580  1.00  0.00           H  
HETATM   82  H33 UNL     1       4.685  -0.837   1.594  1.00  0.00           H  
HETATM   83  H34 UNL     1       2.848  -2.161   2.121  1.00  0.00           H  
HETATM   84  H35 UNL     1       3.767  -3.661   2.407  1.00  0.00           H  
HETATM   85  H36 UNL     1       3.935  -1.205   4.292  1.00  0.00           H  
HETATM   86  H37 UNL     1       4.674  -2.822   4.516  1.00  0.00           H  
HETATM   87  H38 UNL     1       2.667  -2.684   5.632  1.00  0.00           H  
HETATM   88  H39 UNL     1       2.592  -3.963   4.391  1.00  0.00           H  
HETATM   89  H40 UNL     1      -0.410  -0.978   2.898  1.00  0.00           H  
HETATM   90  H41 UNL     1      -0.355  -2.585   0.275  1.00  0.00           H  
HETATM   91  H42 UNL     1       0.664  -1.208   0.699  1.00  0.00           H  
HETATM   92  H43 UNL     1      -1.174   0.265   1.095  1.00  0.00           H  
HETATM   93  H44 UNL     1      -1.322  -0.439  -0.541  1.00  0.00           H  
HETATM   94  H45 UNL     1      -2.628  -2.008  -1.031  1.00  0.00           H  
HETATM   95  H46 UNL     1      -2.300  -3.152   0.259  1.00  0.00           H  
HETATM   96  H47 UNL     1      -3.993  -2.763  -0.008  1.00  0.00           H  
HETATM   97  H48 UNL     1      -3.366  -1.325   4.321  1.00  0.00           H  
HETATM   98  H49 UNL     1      -3.973   1.060   3.009  1.00  0.00           H  
HETATM   99  H50 UNL     1      -5.292  -0.084   3.634  1.00  0.00           H  
HETATM  100  H51 UNL     1      -5.351  -1.251   1.622  1.00  0.00           H  
HETATM  101  H52 UNL     1      -3.258   0.890   1.002  1.00  0.00           H  
HETATM  102  H53 UNL     1      -4.217  -0.789  -1.370  1.00  0.00           H  
HETATM  103  H54 UNL     1      -3.209   0.661  -1.244  1.00  0.00           H  
HETATM  104  H55 UNL     1      -5.014   2.074  -0.825  1.00  0.00           H  
HETATM  105  H56 UNL     1      -5.493   0.960  -2.109  1.00  0.00           H  
HETATM  106  H57 UNL     1      -5.846  -1.316  -0.291  1.00  0.00           H  
HETATM  107  H58 UNL     1      -7.437  -1.198   0.424  1.00  0.00           H  
HETATM  108  H59 UNL     1      -7.161  -0.980  -1.383  1.00  0.00           H  
HETATM  109  H60 UNL     1      -5.339   1.816   1.331  1.00  0.00           H  
HETATM  110  H61 UNL     1      -6.784   1.410   3.093  1.00  0.00           H  
HETATM  111  H62 UNL     1      -7.698   0.088   2.261  1.00  0.00           H  
HETATM  112  H63 UNL     1      -8.907   2.128   1.497  1.00  0.00           H  
HETATM  113  H64 UNL     1      -7.387   3.021   1.601  1.00  0.00           H  
HETATM  114  H65 UNL     1      -7.075   2.667  -0.601  1.00  0.00           H  
HETATM  115  H66 UNL     1      -9.384   2.470  -0.512  1.00  0.00           H  
HETATM  116  H67 UNL     1     -10.721   0.546  -0.483  1.00  0.00           H  
HETATM  117  H68 UNL     1      -9.378  -0.598  -0.721  1.00  0.00           H  
HETATM  118  H69 UNL     1      -9.543   0.354   0.790  1.00  0.00           H  
HETATM  119  H70 UNL     1      -7.786   1.093  -2.719  1.00  0.00           H  
HETATM  120  H71 UNL     1      -8.187   2.838  -2.387  1.00  0.00           H  
HETATM  121  H72 UNL     1     -10.342   2.675  -3.100  1.00  0.00           H  
HETATM  122  H73 UNL     1      -9.129   2.348  -4.301  1.00  0.00           H  
HETATM  123  H74 UNL     1     -10.908   1.289  -4.987  1.00  0.00           H  
HETATM  124  H75 UNL     1      -9.713   0.061  -4.694  1.00  0.00           H  
HETATM  125  H76 UNL     1     -11.860  -0.704  -4.556  1.00  0.00           H  
HETATM  126  H77 UNL     1     -11.597  -1.204  -1.650  1.00  0.00           H  
HETATM  127  H78 UNL     1     -10.102  -1.612  -2.648  1.00  0.00           H  
HETATM  128  H79 UNL     1     -11.694  -2.259  -3.040  1.00  0.00           H  
HETATM  129  H80 UNL     1     -13.018   1.251  -3.887  1.00  0.00           H  
HETATM  130  H81 UNL     1     -12.639   0.921  -2.108  1.00  0.00           H  
HETATM  131  H82 UNL     1     -13.522  -0.261  -3.108  1.00  0.00           H  
HETATM  132  H83 UNL     1      -1.851  -3.571   2.179  1.00  0.00           H  
HETATM  133  H84 UNL     1      -1.794  -2.822   3.789  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   49   89
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   28   32
CONECT   27   94   95   96
CONECT   28   29   29   49
CONECT   29   30   97
CONECT   30   31   98   99
CONECT   31   32   37  100
CONECT   32   33  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36   37   40
CONECT   36  106  107  108
CONECT   37   38  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41  114
CONECT   41   42   43  115
CONECT   42  116  117  118
CONECT   43   44  119  120
CONECT   44   45  121  122
CONECT   45   46  123  124
CONECT   46   47   48  125
CONECT   47  126  127  128
CONECT   48  129  130  131
CONECT   49  132  133
END

HMDB0062459
     RDKit          3D
cholest-5-en-3beta-yl eicosanoate
133136  0  0  0  0  0  0  0  0999 V2000
   12.9051   -0.2878   -3.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007   -0.5244   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2348    0.2363   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891    1.6946   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3316    2.5939   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    2.3054   -2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    3.1894   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    3.1367   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199    1.9820   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327    0.6216   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026    0.3291    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815    0.5810    2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -0.0051    2.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302   -1.4959    3.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -2.2272    1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   -1.9617    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -2.5155    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -2.2384    3.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -2.8681    4.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.1889    3.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.0116    4.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -2.7386    2.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.9799    2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3296   -1.6910    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.6582    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -1.1619    0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9911   -2.3458   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -1.5620    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -1.0230    3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225    0.0444    2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -0.2390    1.5555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7551   -0.0691    0.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0955    0.1399   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    1.0099   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817    0.6910   -0.1529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8151   -0.7273   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    0.8517    1.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1139    0.9852    2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    2.0644    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4921    1.7178   -0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8184    1.5332   -0.8829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6043    0.4076   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6648    1.7644   -2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6400    1.7341   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4381    0.7517   -4.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4474   -0.1864   -3.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1875   -1.3021   -2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7426    0.5255   -3.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -2.6077    2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7964    0.3924   -3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -1.2772   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0639    0.1560   -4.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -0.2176   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3435   -1.5981   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4609   -0.1179   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    0.0011   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8343    1.8784   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3354    2.0134   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0872    2.5882   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    3.6417   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3892    2.5966   -3.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    1.2474   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    2.9901   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    4.2682   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    3.3809   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    4.0560   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    2.2687    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    1.9151   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3391    1.8155    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842    1.4102    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976    0.0882    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071    2.1281    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0749    2.6667   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3779   -0.5982   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5435    0.3538    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7862    1.0929   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1874    2.8379   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3419    2.6749   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1292    2.3479   -4.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9077    1.2894   -4.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7126    0.0611   -4.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8602   -0.7037   -4.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5971   -1.2041   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1019   -1.6124   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6943   -2.2586   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0183    1.2511   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6393    0.9214   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5220   -0.2607   -3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -3.5711    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -2.8223    3.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholest-5-en-3b-yl eicosanoate	Generator
Cholest-5-en-3b-yl eicosanoic acid	Generator
Cholest-5-en-3beta-yl eicosanoic acid	Generator
Cholest-5-en-3β-yl eicosanoate	Generator
Cholest-5-en-3β-yl eicosanoic acid	Generator

Chemical Formula

C₄₇H₈₄O₂

Average Molecular Weight

681.187

Monoisotopic Molecular Weight

680.647131945

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 icosanoate

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 icosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

InChI Key

SUOVMGLZSOAHJY-JREUTYQLSA-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 (LMST01020010 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.6e-06 g/l	ALOGPS
LogP	10.96	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.96	ALOGPS
logP	15.81	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	25	ChemAxon
Refractivity	212.61 m³·mol⁻¹	ChemAxon
Polarizability	92.77 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]-	283.332	30932474
DeepCCS	[M+Na]+	257.29	30932474
AllCCS	[M+H]+	266.6	32859911
AllCCS	[M+H-H2O]+	266.4	32859911
AllCCS	[M+NH4]+	266.7	32859911
AllCCS	[M+Na]+	266.7	32859911
AllCCS	[M-H]-	224.1	32859911
AllCCS	[M+Na-2H]-	230.8	32859911
AllCCS	[M+HCOO]-	238.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cholest-5-en-3beta-yl eicosanoate	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCCC	4299.3	Standard polar	33892256
cholest-5-en-3beta-yl eicosanoate	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCCC	5121.8	Standard non polar	33892256
cholest-5-en-3beta-yl eicosanoate	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCCC	4966.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - cholest-5-en-3beta-yl eicosanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-5128049000-5b329de50aed46650d29	2017-09-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 10V, Positive-QTOF	splash10-001i-1154019000-a5da64f5bf6ecdafcb8a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 20V, Positive-QTOF	splash10-0671-4269012000-dd4c472354aa2889b441	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 40V, Positive-QTOF	splash10-0adi-5349033000-be9ba11b794ba37822ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 10V, Negative-QTOF	splash10-004i-0015009000-2e4e8d50b93c6e8fdf2f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 20V, Negative-QTOF	splash10-000i-0029002000-d2277e4a0dbc482fccd4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 40V, Negative-QTOF	splash10-014u-2019000000-0f8fe1ac455a3d79e250	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 10V, Positive-QTOF	splash10-001i-5025009000-644d3cac72cb64178c52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 20V, Positive-QTOF	splash10-056r-9131007000-29fcdb371fcb45b79faa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 40V, Positive-QTOF	splash10-0a4l-9411020000-93e947c800e7f0d1a06e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 10V, Negative-QTOF	splash10-004i-0000009000-a5b96f38551fcbc9f861	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 20V, Negative-QTOF	splash10-004m-0092005000-74e89782e1357eb03f6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl eicosanoate 40V, Negative-QTOF	splash10-052f-9352003000-f2653a5c690213205fa6	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

16061336

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for cholest-5-en-3beta-yl eicosanoate (HMDB0062459)

MOL for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

3D MOL for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

3D SDF for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

3D-SDF for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

PDB for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

3D PDB for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

SMILES for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

INCHI for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

Structure for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

3D Structure for HMDB0062459 (cholest-5-en-3beta-yl eicosanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra