MiMeDB: Showing metabocard for Cholestenone (MMDBc0000379)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:36:29 UTC

Update Date

2024-04-30 19:32:01 UTC

Metabolite ID

MMDBc0000379

Metabolite Identification

Common Name

Cholestenone

Description

Cholestenone belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, cholestenone is considered to be a sterol lipid molecule. Cholestenone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

 
  Mrv1652310251916462D          

 32 35  0  0  1  0            999 V2000
   15.0865  -16.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0865  -17.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8009  -18.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5154  -17.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5154  -16.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8009  -16.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298  -18.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -17.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -16.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2298  -16.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9442  -15.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298  -15.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3720  -18.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298  -17.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -17.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5154  -16.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -16.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -14.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -15.7285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6587  -16.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4433  -16.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9282  -16.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4433  -15.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4433  -14.6485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1602  -14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8659  -14.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5651  -14.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2675  -14.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9684  -14.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2675  -15.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7312  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1718  -15.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  2  0  0  0  0
 10 14  1  6  0  0  0
  5 16  1  1  0  0  0
  9 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  6  0  0  0
 23 32  1  6  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
  9 20  1  0  0  0  0
 20 15  1  6  0  0  0
 19 11  1  0  0  0  0
 19 18  1  1  0  0  0
M  END

HMDB0000921
     RDKit          3D
Cholestenone
 72 75  0  0  0  0  0  0  0  0999 V2000
   -6.9423   -0.0637   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6598    0.9421   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    2.3586   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206    0.6937    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.8798   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    0.6691   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -0.7220    0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9288   -1.6787   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -0.8438    0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0085   -2.2441    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -2.5536    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.1672    1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4245   -1.0215    0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3132   -1.5117    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626   -0.6575    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    0.2600    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    0.8655    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    1.7889    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    2.4473    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454    1.9545   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    1.8050   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.4908   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3778   -0.6110   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.4139    0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7112    1.0979   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.9905    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.4661    0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1195   -1.0054   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392   -0.2834   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427    0.3674   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700   -0.9964   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421    0.7870    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    2.7815   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    2.2963   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    3.0148   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.3764    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620    1.3343    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719    1.9336   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    0.1883   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.9049   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.4088    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.8679    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -2.7329   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -1.3305   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -1.6902   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.1907    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -3.0097    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.2642    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -3.0388    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -3.1967    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.7406    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -1.6874   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891   -2.5536    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -1.6550    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.3354    2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1240    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.7110    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.2236   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    2.9494   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    2.6830   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    1.7920   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.5803   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.7427   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4273   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.9437    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.7476   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.1822   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.7136   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.2282    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -1.2249   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -1.9785   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.2749   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  6
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

 
  Mrv1652310251916462D          

 32 35  0  0  1  0            999 V2000
   15.0865  -16.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0865  -17.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8009  -18.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5154  -17.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5154  -16.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8009  -16.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298  -18.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -17.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -16.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2298  -16.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9442  -15.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298  -15.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3720  -18.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298  -17.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -17.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5154  -16.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -16.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -14.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -15.7285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6587  -16.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4433  -16.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9282  -16.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4433  -15.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4433  -14.6485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1602  -14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8659  -14.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5651  -14.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2675  -14.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9684  -14.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2675  -15.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7312  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1718  -15.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  2  0  0  0  0
 10 14  1  6  0  0  0
  5 16  1  1  0  0  0
  9 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  6  0  0  0
 23 32  1  6  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
  9 20  1  0  0  0  0
 20 15  1  6  0  0  0
 19 11  1  0  0  0  0
 19 18  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000379

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
NYOXRYYXRWJDKP-GYKMGIIDSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.790733935790115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
7.680134978666665

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087826253912564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817440235063846

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
119.56509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000921
     RDKit          3D
Cholestenone
 72 75  0  0  0  0  0  0  0  0999 V2000
   -6.9423   -0.0637   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6598    0.9421   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    2.3586   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206    0.6937    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.8798   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    0.6691   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -0.7220    0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9288   -1.6787   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -0.8438    0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0085   -2.2441    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -2.5536    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.1672    1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4245   -1.0215    0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3132   -1.5117    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626   -0.6575    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    0.2600    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    0.8655    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    1.7889    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    2.4473    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454    1.9545   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    1.8050   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.4908   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3778   -0.6110   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.4139    0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7112    1.0979   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.9905    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.4661    0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1195   -1.0054   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392   -0.2834   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427    0.3674   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700   -0.9964   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421    0.7870    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    2.7815   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    2.2963   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    3.0148   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.3764    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620    1.3343    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719    1.9336   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    0.1883   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.9049   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.4088    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.8679    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -2.7329   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -1.3305   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -1.6902   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.1907    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -3.0097    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.2642    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -3.0388    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -3.1967    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.7406    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -1.6874   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891   -2.5536    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -1.6550    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.3354    2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1240    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.7110    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.2236   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    2.9494   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    2.6830   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    1.7920   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.5803   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.7427   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4273   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.9437    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.7476   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.1822   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.7136   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.2282    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -1.2249   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -1.9785   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.2749   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  6
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

HEADER    PROTEIN                                 25-OCT-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-19         0                                  
HETATM    1  C   UNK     0      28.161 -31.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.161 -33.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.495 -33.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.829 -33.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.829 -31.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.495 -30.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.162 -33.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.496 -33.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.496 -31.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.162 -30.900   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.496 -28.590   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.162 -29.360   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.828 -33.980   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0      32.162 -32.440   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      34.830 -32.440   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      30.829 -30.130   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      33.496 -30.130   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      34.830 -27.820   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.830 -29.360   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.830 -30.900   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.294 -31.376   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.199 -30.130   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.294 -28.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.294 -27.344   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.632 -26.571   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.950 -27.332   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.255 -26.578   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.566 -27.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.874 -26.580   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.566 -28.883   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.965 -26.576   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      37.654 -28.099   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   16                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17   20                                             
CONECT   10    9    5   12   14                                             
CONECT   11   12   19                                                       
CONECT   12   11   10                                                       
CONECT   13    2                                                            
CONECT   14   10                                                            
CONECT   15   20                                                            
CONECT   16    5                                                            
CONECT   17    9                                                            
CONECT   18   19                                                            
CONECT   19   20   23   11   18                                             
CONECT   20   19   21    9   15                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   32   19   22                                             
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0000921
HETATM    1  C1  UNL     1      -6.942  -0.064  -1.151  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.660   0.942  -0.060  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.731   2.359  -0.578  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.221   0.694   0.417  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.287   0.880  -0.737  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.819   0.669  -0.366  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.567  -0.722   0.152  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.929  -1.679  -0.915  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.258  -0.844   0.823  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.009  -2.244   1.350  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.466  -2.554   1.042  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.019  -1.167   1.010  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.425  -1.021   0.586  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.313  -1.512   1.696  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.463  -0.658   2.067  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.962   0.260   1.037  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.114   0.865   1.199  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.664   1.789   0.213  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.715   2.447   0.401  1.00  0.00           O  
HETATM   20  C19 UNL     1       5.945   1.954  -1.068  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.482   1.805  -0.836  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.139   0.491  -0.176  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.378  -0.611  -1.186  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.717   0.414   0.312  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.711   1.098  -0.544  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.378   0.990   0.205  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.017  -0.466   0.145  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.119  -1.005  -1.261  1.00  0.00           C  
HETATM   29  H1  UNL     1      -8.039  -0.283  -1.187  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.643   0.367  -2.146  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.370  -0.996  -1.023  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.342   0.787   0.818  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.713   2.781  -0.276  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.623   2.296  -1.688  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.958   3.015  -0.129  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.257  -0.376   0.779  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.962   1.334   1.266  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.372   1.934  -1.062  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.595   0.188  -1.564  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.179   0.905  -1.249  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.597   1.409   0.423  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.336  -0.868   0.977  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.664  -2.733  -0.751  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.644  -1.330  -1.945  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.062  -1.690  -0.977  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.329  -0.191   1.750  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.669  -3.010   0.954  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.053  -2.264   2.475  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.599  -3.039   0.074  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.909  -3.197   1.822  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.863  -0.741   2.041  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.643  -1.687  -0.281  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.689  -2.554   1.496  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.716  -1.655   2.652  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.340  -1.335   2.310  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.308  -0.124   3.054  1.00  0.00           H  
HETATM   57  H29 UNL     1       6.737   0.711   2.094  1.00  0.00           H  
HETATM   58  H30 UNL     1       6.389   1.224  -1.776  1.00  0.00           H  
HETATM   59  H31 UNL     1       6.146   2.949  -1.534  1.00  0.00           H  
HETATM   60  H32 UNL     1       4.119   2.683  -0.296  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.965   1.792  -1.834  1.00  0.00           H  
HETATM   62  H34 UNL     1       4.634  -1.580  -0.670  1.00  0.00           H  
HETATM   63  H35 UNL     1       3.490  -0.743  -1.869  1.00  0.00           H  
HETATM   64  H36 UNL     1       5.222  -0.427  -1.864  1.00  0.00           H  
HETATM   65  H37 UNL     1       2.686   0.944   1.311  1.00  0.00           H  
HETATM   66  H38 UNL     1       1.646   0.748  -1.573  1.00  0.00           H  
HETATM   67  H39 UNL     1       1.952   2.182  -0.549  1.00  0.00           H  
HETATM   68  H40 UNL     1      -0.313   1.714  -0.168  1.00  0.00           H  
HETATM   69  H41 UNL     1       0.606   1.228   1.265  1.00  0.00           H  
HETATM   70  H42 UNL     1       1.162  -1.225  -1.561  1.00  0.00           H  
HETATM   71  H43 UNL     1      -0.422  -1.978  -1.333  1.00  0.00           H  
HETATM   72  H44 UNL     1      -0.250  -0.275  -2.033  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   27   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   27   51
CONECT   13   14   24   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   17   22
CONECT   17   18   57
CONECT   18   19   19   20
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
END

HMDB0000921
     RDKit          3D
Cholestenone
 72 75  0  0  0  0  0  0  0  0999 V2000
   -6.9423   -0.0637   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6598    0.9421   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    2.3586   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206    0.6937    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.8798   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    0.6691   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -0.7220    0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9288   -1.6787   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -0.8438    0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0085   -2.2441    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -2.5536    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.1672    1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4245   -1.0215    0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3132   -1.5117    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626   -0.6575    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    0.2600    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    0.8655    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    1.7889    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    2.4473    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454    1.9545   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    1.8050   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.4908   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3778   -0.6110   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.4139    0.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7112    1.0979   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.9905    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.4661    0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1195   -1.0054   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392   -0.2834   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427    0.3674   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700   -0.9964   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421    0.7870    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    2.7815   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    2.2963   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    3.0148   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -0.3764    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620    1.3343    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719    1.9336   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    0.1883   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.9049   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.4088    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.8679    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -2.7329   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -1.3305   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -1.6902   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.1907    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -3.0097    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.2642    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -3.0388    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -3.1967    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.7406    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -1.6874   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891   -2.5536    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -1.6550    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.3354    2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1240    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.7110    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.2236   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    2.9494   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    2.6830   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    1.7920   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.5803   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.7427   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4273   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    0.9437    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.7476   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.1822   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.7136   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.2282    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -1.2249   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -1.9785   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.2749   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  6
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

Synonyms

Value	Source
4-Cholesten-3-one	ChEBI
Cholest-4-en-3-one	HMDB
(17b)-17-Octylandrost-4-en-3-one	HMDB
3-Oxocholest-4-ene	HMDB
D4-Cholesten-3-one	HMDB
D4-Cholestenone	HMDB
(+)-4-Cholesten-3-one	HMDB
(17beta)-17-Octylandrost-4-en-3-one	HMDB
(17Β)-17-octylandrost-4-en-3-one	HMDB
4-Cholestenone	HMDB
Cholesterone	HMDB
delta4-Cholesten-3-one	HMDB
delta4-Cholestenone	HMDB
Δ4-cholesten-3-one	HMDB
Δ4-cholestenone	HMDB

Molecular Formula

C₂₇H₄₄O

Average Mass

384.6377

Monoisotopic Mass

384.33921603

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

NYOXRYYXRWJDKP-GYKMGIIDSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06di-2229000000-cfc561b8bff8d7587819	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-001i-0009000000-3ba0c0c4f5b64032e969	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001j-9803000000-0041fa800c684344d6f8	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0532-9400000000-d0d60fb4fbca5c06cb01	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-7900000000-3ad74b36fc9e3f4b9db4	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-7900000000-b5cc0e7902cd6cdf783d	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4j-9700000000-d3906eae7c45c97a5b78	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-7900000000-1fd5e37ad61a39390fab	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4j-9800000000-0f1c723e5ac58579caf8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4j-9700000000-f5034b023ae3ba1d9577	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0019000000-6f526ead547a001ecc55	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ap0-3119000000-2a830558981b265c89c0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-5239000000-c531237dfc518c04a8a7	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-fe5ea0c4be8b4b64ece7	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-5d059b2d1fa5085dd8b7	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ldi-2019000000-53be05d0d2e2dca6edfd	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0009000000-79017ac8303e5bbe2a84	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-200e1637ea1dc1324da1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-060c-8269000000-6ca50c6965cc22bd1da8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9500000000-568f77aab2459f79ab93	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Cholestenone (MMDBc0000379)

MOL for #<Metabolite:0x00007fb8095ddef0>

3D MOL for #<Metabolite:0x00007fb8095ddef0>

3D SDF for #<Metabolite:0x00007fb8095ddef0>

3D-SDF for #<Metabolite:0x00007fb8095ddef0>

PDB for #<Metabolite:0x00007fb8095ddef0>

3D PDB for #<Metabolite:0x00007fb8095ddef0>

SMILES for #<Metabolite:0x00007fb8095ddef0>

INCHI for #<Metabolite:0x00007fb8095ddef0>

Structure for #<Metabolite:0x00007fb8095ddef0>

3D Structure for #<Metabolite:0x00007fb8095ddef0>