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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:46:07 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062461

Secondary Accession Numbers

HMDB62461

Metabolite Identification

Common Name

cholest-5-en-3beta-yl octadecanoate

Description

cholest-5-en-3beta-yl octadecanoate, also known as Cholest-5-en-3-b-yl stearic acid or 3beta-Octadecanoyloxycholest-5-ene, is classified as a member of the Cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. cholest-5-en-3beta-yl octadecanoate is considered to be practically insoluble (in water) and basic. cholest-5-en-3beta-yl octadecanoate is a sterol lipid molecule

Structure

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

  Mrv1652303231702462D          

 53 56  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
  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
M  END

HMDB0062461
     RDKit          3D
cholest-5-en-3beta-yl octadecanoate
127130  0  0  0  0  0  0  0  0999 V2000
  -16.5226   -3.1309    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2151   -2.6793    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3045   -2.1710    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0026   -1.7313    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2357   -0.6352    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8284   -0.2433   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9941    0.8432   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8783    1.4231   -2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8610    2.2098   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1114    1.5106   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0209    2.4333    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797    2.7963   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    1.5576   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    0.8056   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    1.6314    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    2.0701   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    0.9046   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    0.0317   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -0.8026    0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.0862   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -0.7182    0.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0081   -1.5369   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -0.5846   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    0.2361   -0.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9823    1.6082   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.4324    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8896    2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    1.2053    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    0.7701    0.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0952   -0.3393    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8529   -0.9433   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -0.7660   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -0.0008    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    1.4280   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    0.0631    1.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9899    0.6863    2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.0152    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -0.6168    0.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5831   -0.3652    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7129   -0.7968   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345   -1.0850    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9728   -1.0480    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5270   -1.5966   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0785   -1.5394   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5334   -2.1204   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5280   -0.1107   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    0.1917    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3608   -2.9389    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4058   -4.1942    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6866   -2.4889    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4724   -1.8946    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7066   -3.4829    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7440   -1.2703    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1662   -2.9846    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3516   -1.4131    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4538   -2.6051    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8983   -0.8657   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5839    0.2663    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5150   -1.1713   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1418   -0.1451    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6268    1.6508   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7551    0.5001   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2372    2.0794   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2810    0.5702   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0997    2.6371   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3828    3.1288   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7552    0.5436   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7451    1.3577    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775    1.9758    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735    3.3224    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    3.4128   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769    3.5111   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109    0.8773   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326    1.9021   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -0.1416   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    0.4657    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    2.4525    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    0.9319    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    2.5744   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    2.8306   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    0.3230   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    1.3500   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.3978    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -2.3939   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.9390    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.1409   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    0.1405   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    1.5954   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    2.3254    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    1.8451   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    1.0418    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    2.3294    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.8078    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.5782    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -1.0866    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -2.0454   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -0.5658   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986   -1.7569   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146   -0.2410   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.1741    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642    1.4350   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    1.7391   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -0.9993    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    1.7871    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    0.4100    3.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    0.8083    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4611   -0.7737    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974   -1.6916    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    0.7169    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652303231702462D          

 53 56  0  0  1  0            999 V2000
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   -5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
  2  1  1  1  0  0  0
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  7  9  1  0  0  0  0
 10  2  1  1  0  0  0
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 16 28  1  0  0  0  0
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 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
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
HMDB0062461

> <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)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <INCHI_KEY>
XHRPOTDGOASDJS-XNTGVSEISA-N

> <FORMULA>
C45H80O2

> <MOLECULAR_WEIGHT>
653.133

> <EXACT_MASS>
652.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.52657896796504

> <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 octadecanoate

> <ALOGPS_LOGP>
10.79

> <JCHEM_LOGP>
14.923080263

> <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>
203.40989999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-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 octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062461
     RDKit          3D
cholest-5-en-3beta-yl octadecanoate
127130  0  0  0  0  0  0  0  0999 V2000
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  -10.8783    1.4231   -2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8610    2.2098   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1114    1.5106   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0209    2.4333    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1682    0.0317   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8081    0.0862   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -0.7182    0.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9823    1.6082   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1721    1.2053    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9899    0.6863    2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.0152    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7129   -0.7968   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345   -1.0850    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9728   -1.0480    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5270   -1.5966   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0785   -1.5394   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5334   -2.1204   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5280   -0.1107   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    0.1917    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.4058   -4.1942    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6866   -2.4889    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4724   -1.8946    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7066   -3.4829    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7440   -1.2703    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1662   -2.9846    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3516   -1.4131    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4538   -2.6051    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8983   -0.8657   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5839    0.2663    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5150   -1.1713   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1418   -0.1451    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6268    1.6508   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7551    0.5001   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2372    2.0794   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2810    0.5702   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0997    2.6371   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3828    3.1288   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7552    0.5436   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7451    1.3577    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775    1.9758    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735    3.3224    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    3.4128   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769    3.5111   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109    0.8773   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326    1.9021   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -0.1416   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    0.4657    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    2.4525    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    0.9319    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    2.5744   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    2.8306   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    0.3230   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    1.3500   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.3978    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -2.3939   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.9390    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.1409   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    0.1405   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    1.5954   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    2.3254    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    1.8451   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    1.0418    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    2.3294    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.8078    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.5782    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -1.0866    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -2.0454   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -0.5658   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986   -1.7569   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146   -0.2410   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.1741    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642    1.4350   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    1.7391   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -0.9993    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    1.7871    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    0.4100    3.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    0.8083    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4611   -0.7737    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974   -1.6916    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    0.7169    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440   -0.7638   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907   -1.7857   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288   -0.0535   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3456   -0.7634    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034   -2.1918    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5099   -1.6336    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3793   -0.0040    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2558   -2.6214   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861   -0.9311   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3722   -2.1470    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7807   -1.8636   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5579   -3.2279   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5044   -1.7087   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9723    0.4590   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6217   -0.1055   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4094    0.3542    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -0.2258    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    1.1760    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
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                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0062461
HETATM    1  C1  UNL     1     -16.523  -3.131   1.374  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.215  -2.679   0.737  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.304  -2.171   1.826  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.003  -1.731   1.218  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.236  -0.635   0.239  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.828  -0.243  -0.324  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.994   0.843  -1.305  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.878   1.423  -2.031  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.861   2.210  -1.325  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.111   1.511  -0.253  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.021   2.433   0.306  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.080   2.796  -0.789  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.471   1.558  -1.379  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.705   0.806  -0.346  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.577   1.631   0.238  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.605   2.070  -0.816  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.961   0.905  -1.514  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.168   0.032  -0.610  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.740  -0.803   0.093  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.808   0.086  -0.494  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.074  -0.718   0.346  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.008  -1.537  -0.295  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.936  -0.585  -1.068  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.749   0.236  -0.147  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.982   1.608  -0.782  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.022   0.432   1.126  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.751   0.890   2.162  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.172   1.205   2.142  1.00  0.00           C  
HETATM   29  C27 UNL     1       4.885   0.770   0.894  1.00  0.00           C  
HETATM   30  C28 UNL     1       4.095  -0.339   0.195  1.00  0.00           C  
HETATM   31  C29 UNL     1       4.853  -0.943  -0.921  1.00  0.00           C  
HETATM   32  C30 UNL     1       6.301  -0.766  -1.023  1.00  0.00           C  
HETATM   33  C31 UNL     1       7.035  -0.001   0.039  1.00  0.00           C  
HETATM   34  C32 UNL     1       7.282   1.428  -0.461  1.00  0.00           C  
HETATM   35  C33 UNL     1       6.139   0.063   1.283  1.00  0.00           C  
HETATM   36  C34 UNL     1       6.990   0.686   2.286  1.00  0.00           C  
HETATM   37  C35 UNL     1       8.318   0.015   2.028  1.00  0.00           C  
HETATM   38  C36 UNL     1       8.218  -0.617   0.623  1.00  0.00           C  
HETATM   39  C37 UNL     1       9.583  -0.365   0.020  1.00  0.00           C  
HETATM   40  C38 UNL     1       9.713  -0.797  -1.381  1.00  0.00           C  
HETATM   41  C39 UNL     1      10.535  -1.085   0.922  1.00  0.00           C  
HETATM   42  C40 UNL     1      11.973  -1.048   0.734  1.00  0.00           C  
HETATM   43  C41 UNL     1      12.527  -1.597  -0.525  1.00  0.00           C  
HETATM   44  C42 UNL     1      14.078  -1.539  -0.493  1.00  0.00           C  
HETATM   45  C43 UNL     1      14.533  -2.120  -1.813  1.00  0.00           C  
HETATM   46  C44 UNL     1      14.528  -0.111  -0.422  1.00  0.00           C  
HETATM   47  C45 UNL     1       0.580   0.192   1.356  1.00  0.00           C  
HETATM   48  H1  UNL     1     -17.361  -2.939   0.674  1.00  0.00           H  
HETATM   49  H2  UNL     1     -16.406  -4.194   1.628  1.00  0.00           H  
HETATM   50  H3  UNL     1     -16.687  -2.489   2.265  1.00  0.00           H  
HETATM   51  H4  UNL     1     -15.472  -1.895   0.012  1.00  0.00           H  
HETATM   52  H5  UNL     1     -14.707  -3.483   0.195  1.00  0.00           H  
HETATM   53  H6  UNL     1     -14.744  -1.270   2.325  1.00  0.00           H  
HETATM   54  H7  UNL     1     -14.166  -2.985   2.572  1.00  0.00           H  
HETATM   55  H8  UNL     1     -12.352  -1.413   2.074  1.00  0.00           H  
HETATM   56  H9  UNL     1     -12.454  -2.605   0.767  1.00  0.00           H  
HETATM   57  H10 UNL     1     -13.898  -0.866  -0.591  1.00  0.00           H  
HETATM   58  H11 UNL     1     -13.584   0.266   0.781  1.00  0.00           H  
HETATM   59  H12 UNL     1     -11.515  -1.171  -0.881  1.00  0.00           H  
HETATM   60  H13 UNL     1     -11.142  -0.145   0.496  1.00  0.00           H  
HETATM   61  H14 UNL     1     -12.627   1.651  -0.783  1.00  0.00           H  
HETATM   62  H15 UNL     1     -12.755   0.500  -2.107  1.00  0.00           H  
HETATM   63  H16 UNL     1     -11.237   2.079  -2.906  1.00  0.00           H  
HETATM   64  H17 UNL     1     -10.281   0.570  -2.552  1.00  0.00           H  
HETATM   65  H18 UNL     1      -9.100   2.637  -2.073  1.00  0.00           H  
HETATM   66  H19 UNL     1     -10.383   3.129  -0.889  1.00  0.00           H  
HETATM   67  H20 UNL     1      -8.755   0.544  -0.571  1.00  0.00           H  
HETATM   68  H21 UNL     1      -9.745   1.358   0.671  1.00  0.00           H  
HETATM   69  H22 UNL     1      -7.478   1.976   1.136  1.00  0.00           H  
HETATM   70  H23 UNL     1      -8.574   3.322   0.692  1.00  0.00           H  
HETATM   71  H24 UNL     1      -6.233   3.413  -0.313  1.00  0.00           H  
HETATM   72  H25 UNL     1      -7.477   3.511  -1.539  1.00  0.00           H  
HETATM   73  H26 UNL     1      -7.211   0.877  -1.823  1.00  0.00           H  
HETATM   74  H27 UNL     1      -5.833   1.902  -2.225  1.00  0.00           H  
HETATM   75  H28 UNL     1      -5.264  -0.142  -0.763  1.00  0.00           H  
HETATM   76  H29 UNL     1      -6.338   0.466   0.490  1.00  0.00           H  
HETATM   77  H30 UNL     1      -4.925   2.452   0.856  1.00  0.00           H  
HETATM   78  H31 UNL     1      -4.022   0.932   0.932  1.00  0.00           H  
HETATM   79  H32 UNL     1      -2.762   2.574  -0.253  1.00  0.00           H  
HETATM   80  H33 UNL     1      -3.987   2.831  -1.492  1.00  0.00           H  
HETATM   81  H34 UNL     1      -3.668   0.323  -2.130  1.00  0.00           H  
HETATM   82  H35 UNL     1      -2.220   1.350  -2.238  1.00  0.00           H  
HETATM   83  H36 UNL     1      -0.745  -1.398   0.900  1.00  0.00           H  
HETATM   84  H37 UNL     1       0.683  -2.394  -0.875  1.00  0.00           H  
HETATM   85  H38 UNL     1       1.634  -1.939   0.529  1.00  0.00           H  
HETATM   86  H39 UNL     1       2.459  -1.141  -1.854  1.00  0.00           H  
HETATM   87  H40 UNL     1       1.280   0.140  -1.648  1.00  0.00           H  
HETATM   88  H41 UNL     1       3.818   1.595  -1.487  1.00  0.00           H  
HETATM   89  H42 UNL     1       3.104   2.325   0.041  1.00  0.00           H  
HETATM   90  H43 UNL     1       2.044   1.845  -1.336  1.00  0.00           H  
HETATM   91  H44 UNL     1       2.231   1.042   3.121  1.00  0.00           H  
HETATM   92  H45 UNL     1       4.253   2.329   2.197  1.00  0.00           H  
HETATM   93  H46 UNL     1       4.644   0.808   3.050  1.00  0.00           H  
HETATM   94  H47 UNL     1       4.990   1.578   0.179  1.00  0.00           H  
HETATM   95  H48 UNL     1       3.942  -1.087   1.010  1.00  0.00           H  
HETATM   96  H49 UNL     1       4.590  -2.045  -0.933  1.00  0.00           H  
HETATM   97  H50 UNL     1       4.359  -0.566  -1.869  1.00  0.00           H  
HETATM   98  H51 UNL     1       6.799  -1.757  -1.117  1.00  0.00           H  
HETATM   99  H52 UNL     1       6.515  -0.241  -2.002  1.00  0.00           H  
HETATM  100  H53 UNL     1       7.301   2.174   0.327  1.00  0.00           H  
HETATM  101  H54 UNL     1       8.264   1.435  -0.977  1.00  0.00           H  
HETATM  102  H55 UNL     1       6.462   1.739  -1.176  1.00  0.00           H  
HETATM  103  H56 UNL     1       5.956  -0.999   1.574  1.00  0.00           H  
HETATM  104  H57 UNL     1       7.043   1.787   2.305  1.00  0.00           H  
HETATM  105  H58 UNL     1       6.615   0.410   3.317  1.00  0.00           H  
HETATM  106  H59 UNL     1       9.100   0.808   2.058  1.00  0.00           H  
HETATM  107  H60 UNL     1       8.461  -0.774   2.792  1.00  0.00           H  
HETATM  108  H61 UNL     1       8.097  -1.692   0.763  1.00  0.00           H  
HETATM  109  H62 UNL     1       9.796   0.717   0.111  1.00  0.00           H  
HETATM  110  H63 UNL     1       8.744  -0.764  -1.956  1.00  0.00           H  
HETATM  111  H64 UNL     1      10.191  -1.786  -1.514  1.00  0.00           H  
HETATM  112  H65 UNL     1      10.329  -0.053  -1.932  1.00  0.00           H  
HETATM  113  H66 UNL     1      10.346  -0.763   2.016  1.00  0.00           H  
HETATM  114  H67 UNL     1      10.203  -2.192   1.017  1.00  0.00           H  
HETATM  115  H68 UNL     1      12.510  -1.634   1.570  1.00  0.00           H  
HETATM  116  H69 UNL     1      12.379  -0.004   0.940  1.00  0.00           H  
HETATM  117  H70 UNL     1      12.256  -2.621  -0.732  1.00  0.00           H  
HETATM  118  H71 UNL     1      12.286  -0.931  -1.379  1.00  0.00           H  
HETATM  119  H72 UNL     1      14.372  -2.147   0.382  1.00  0.00           H  
HETATM  120  H73 UNL     1      13.781  -1.864  -2.583  1.00  0.00           H  
HETATM  121  H74 UNL     1      14.558  -3.228  -1.680  1.00  0.00           H  
HETATM  122  H75 UNL     1      15.504  -1.709  -2.153  1.00  0.00           H  
HETATM  123  H76 UNL     1      13.972   0.459  -1.205  1.00  0.00           H  
HETATM  124  H77 UNL     1      15.622  -0.106  -0.642  1.00  0.00           H  
HETATM  125  H78 UNL     1      14.409   0.354   0.572  1.00  0.00           H  
HETATM  126  H79 UNL     1       0.496  -0.226   2.401  1.00  0.00           H  
HETATM  127  H80 UNL     1       0.081   1.176   1.402  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   47   83
CONECT   22   23   84   85
CONECT   23   24   86   87
CONECT   24   25   26   30
CONECT   25   88   89   90
CONECT   26   27   27   47
CONECT   27   28   91
CONECT   28   29   92   93
CONECT   29   30   35   94
CONECT   30   31   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34   35   38
CONECT   34  100  101  102
CONECT   35   36  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39  108
CONECT   39   40   41  109
CONECT   40  110  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45   46  119
CONECT   45  120  121  122
CONECT   46  123  124  125
CONECT   47  126  127
END

HMDB0062461
     RDKit          3D
cholest-5-en-3beta-yl octadecanoate
127130  0  0  0  0  0  0  0  0999 V2000
  -16.5226   -3.1309    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2151   -2.6793    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3045   -2.1710    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0026   -1.7313    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2357   -0.6352    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8284   -0.2433   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9941    0.8432   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8783    1.4231   -2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8610    2.2098   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1114    1.5106   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0209    2.4333    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797    2.7963   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    1.5576   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    0.8056   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    1.6314    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    2.0701   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    0.9046   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    0.0317   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -0.8026    0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.0862   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -0.7182    0.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0081   -1.5369   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -0.5846   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    0.2361   -0.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9823    1.6082   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.4324    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8896    2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    1.2053    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    0.7701    0.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0952   -0.3393    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8529   -0.9433   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010   -0.7660   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -0.0008    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    1.4280   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    0.0631    1.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9899    0.6863    2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.0152    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -0.6168    0.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5831   -0.3652    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7129   -0.7968   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345   -1.0850    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9728   -1.0480    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5270   -1.5966   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0785   -1.5394   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5334   -2.1204   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5280   -0.1107   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    0.1917    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3608   -2.9389    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4058   -4.1942    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6866   -2.4889    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4724   -1.8946    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7066   -3.4829    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7440   -1.2703    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1662   -2.9846    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3516   -1.4131    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4538   -2.6051    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8983   -0.8657   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5839    0.2663    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5150   -1.1713   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1418   -0.1451    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6268    1.6508   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7551    0.5001   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2372    2.0794   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2810    0.5702   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0997    2.6371   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3828    3.1288   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7552    0.5436   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7451    1.3577    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775    1.9758    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735    3.3224    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    3.4128   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769    3.5111   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109    0.8773   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326    1.9021   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -0.1416   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377    0.4657    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    2.4525    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    0.9319    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    2.5744   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6683    0.3230   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    1.3500   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.3978    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8180    1.5954   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0440    1.8451   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5902   -2.0454   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -0.5658   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0974   -1.6916    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    0.7169    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440   -0.7638   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907   -1.7857   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288   -0.0535   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3456   -0.7634    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034   -2.1918    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5099   -1.6336    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3793   -0.0040    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2558   -2.6214   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861   -0.9311   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3722   -2.1470    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7807   -1.8636   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5579   -3.2279   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5044   -1.7087   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9723    0.4590   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6217   -0.1055   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4094    0.3542    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -0.2258    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    1.1760    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
18:0 Cholesteryl ester	ChEBI
3beta-Octadecanoyloxycholest-5-ene	ChEBI
CE(18:0)	ChEBI
Cholest-5-en-3-beta-yl octadecanoate	ChEBI
Cholest-5-en-3-beta-yl stearate	ChEBI
Cholest-5-en-3beta-yl octadecanoate	ChEBI
Cholest-5-en-3beta-yl stearate	ChEBI
Cholesterol stearate	ChEBI
Cholesteryl octadecanoate	ChEBI
Cholestryl stearate	ChEBI
3b-Octadecanoyloxycholest-5-ene	Generator
3Β-octadecanoyloxycholest-5-ene	Generator
Cholest-5-en-3-b-yl octadecanoate	Generator
Cholest-5-en-3-b-yl octadecanoic acid	Generator
Cholest-5-en-3-beta-yl octadecanoic acid	Generator
Cholest-5-en-3-β-yl octadecanoate	Generator
Cholest-5-en-3-β-yl octadecanoic acid	Generator
Cholest-5-en-3-b-yl stearate	Generator
Cholest-5-en-3-b-yl stearic acid	Generator
Cholest-5-en-3-beta-yl stearic acid	Generator
Cholest-5-en-3-β-yl stearate	Generator
Cholest-5-en-3-β-yl stearic acid	Generator
Cholest-5-en-3b-yl octadecanoate	Generator
Cholest-5-en-3b-yl octadecanoic acid	Generator
Cholest-5-en-3beta-yl octadecanoic acid	Generator
Cholest-5-en-3β-yl octadecanoate	Generator
Cholest-5-en-3β-yl octadecanoic acid	Generator
Cholest-5-en-3b-yl stearate	Generator
Cholest-5-en-3b-yl stearic acid	Generator
Cholest-5-en-3beta-yl stearic acid	Generator
Cholest-5-en-3β-yl stearate	Generator
Cholest-5-en-3β-yl stearic acid	Generator
Cholesterol stearic acid	Generator
Cholesteryl octadecanoic acid	Generator
Cholestryl stearic acid	Generator
Cholesteryl stearic acid	Generator

Chemical Formula

C₄₅H₈₀O₂

Average Molecular Weight

653.133

Monoisotopic Molecular Weight

652.615831816

IUPAC Name

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

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 octadecanoate

CAS Registry Number

35602-69-8

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)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

InChI Key

XHRPOTDGOASDJS-XNTGVSEISA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholesterol ester (CHEBI:82750 )
Steryl esters (LMST01020007 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062461)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.1e-06 g/l	ALOGPS
LogP	10.79	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.79	ALOGPS
logP	14.92	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	203.41 m³·mol⁻¹	ChemAxon
Polarizability	88.53 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]-	278.111	30932474
DeepCCS	[M+Na]+	252.042	30932474
AllCCS	[M+H]+	261.8	32859911
AllCCS	[M+H-H2O]+	261.6	32859911
AllCCS	[M+NH4]+	262.0	32859911
AllCCS	[M+Na]+	262.0	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	223.2	32859911
AllCCS	[M+HCOO]-	230.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cholest-5-en-3beta-yl octadecanoate	[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)CCCCCCCCCCCCCCCCC	4177.2	Standard polar	33892256
cholest-5-en-3beta-yl octadecanoate	[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)CCCCCCCCCCCCCCCCC	4918.0	Standard non polar	33892256
cholest-5-en-3beta-yl octadecanoate	[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)CCCCCCCCCCCCCCCCC	4781.0	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 octadecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-5129157000-1b1429d126f1817e578f	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 octadecanoate 10V, Positive-QTOF	splash10-0uxr-1054029000-38e6af69cdc51c9819b0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 20V, Positive-QTOF	splash10-014r-4269031000-c41b0440169d81df8bd8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 40V, Positive-QTOF	splash10-05di-5559031000-69fad0393677e8ff85cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 10V, Negative-QTOF	splash10-0udi-0024009000-c9543dd0c03dbcad5c78	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 20V, Negative-QTOF	splash10-000i-0049003000-40e2a617b5684f960b05	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 40V, Negative-QTOF	splash10-014u-2029000000-7aa4b735a04967537951	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 10V, Negative-QTOF	splash10-0udi-0000009000-1f08eb0e3d009d2168ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 20V, Negative-QTOF	splash10-0gb9-0091005000-7e0211935cfbd160034b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 40V, Negative-QTOF	splash10-0aor-9661004000-21091ba86da8e11ecca1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 10V, Positive-QTOF	splash10-0udi-6034029000-4b381594a4b45da5b2aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 20V, Positive-QTOF	splash10-0pb9-9210004000-7ba0983f69686e33c645	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholest-5-en-3beta-yl octadecanoate 40V, Positive-QTOF	splash10-0a4l-9411020000-5ba7b9eabf75c42a5a1b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118246

PDB ID

Not Available

ChEBI ID

82750

Food Biomarker Ontology

Not Available

VMH ID

HC02022

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 octadecanoate (HMDB0062461)

MOL for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

3D MOL for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

3D SDF for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

3D-SDF for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

PDB for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

3D PDB for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

SMILES for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

INCHI for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

Structure for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

3D Structure for HMDB0062461 (cholest-5-en-3beta-yl octadecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra