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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:07 UTC

HMDB ID

HMDB0000941

Secondary Accession Numbers

HMDB00941

Metabolite Identification

Common Name

Cholest-5-ene

Description

Cholest-5-ene, also known as 5-cholestene, belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. Thus, cholest-5-ene is considered to be a sterol. Based on a literature review a significant number of articles have been published on Cholest-5-ene.

Structure

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

  Mrv0541 02231218502D          

 30 33  0  0  1  0            999 V2000
   -0.6367   -0.7676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0758   -0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3527   -0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6367   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8605   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3527    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    0.7331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6367    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    1.5247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7810   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -1.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
 10 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 20 23  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
 25 27  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  1  0  0  0
 19 22  1  0  0  0  0
  1 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END

HMDB0000941
     RDKit          3D
Cholest-5-ene
 73 76  0  0  0  0  0  0  0  0999 V2000
    5.8031    1.5154   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    1.5286    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    2.2898    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.2926    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -1.0128    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -1.2984    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -0.7141   -0.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5303   -1.1255   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -1.1509   -0.9499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1886   -2.5994   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -2.7641   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.3593   -0.6967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0872   -1.1298   -0.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0942   -1.6938   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -1.1554   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -0.0326   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    0.3753   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    1.8001    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    2.7351   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.2071   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    0.8146    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8672    0.9487    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    0.3937    0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1792    0.8736    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    0.6552    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -0.7931    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5109   -1.5762    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    1.3654   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    0.7473   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.5480   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    2.2395    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    2.5956   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    3.2191    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    1.6644    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    0.1985    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.5077    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -1.3230   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.7668    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -2.4202    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.9701    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.3663   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.1460   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.4367   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -0.9807   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.6341   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -3.2815   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -2.8471   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -3.4450   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -3.1757   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -0.8415   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -1.6223    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.4955   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -2.7836   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.7433   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    0.1640   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -0.3007    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271    1.8227    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381    2.1588   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    3.3233   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    3.5330    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    2.1258   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    2.8642    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    0.1776    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    1.9751    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    0.7698    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.7739   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    0.2771    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    1.9445    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.0509    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    1.2156   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -1.9958    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -2.4717    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -0.9711    2.2466 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  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26  9  1  0
 26 12  1  0
 23 13  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  1
 14 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
M  END

  Mrv0541 02231218502D          

 30 33  0  0  1  0            999 V2000
   -0.6367   -0.7676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0758   -0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3527   -0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6367   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8605   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3527    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    0.7331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6367    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    1.5247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7810   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -1.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
 10 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 20 23  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
 25 27  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  1  0  0  0
 19 22  1  0  0  0  0
  1 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000941

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CCCC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
DTGDZMYNKLTSKC-HKQCOZBKSA-N

> <FORMULA>
C27H46

> <MOLECULAR_WEIGHT>
370.6541

> <EXACT_MASS>
370.359951472

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
49.72856758456739

> <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[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
8.499607557666666

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
118.94699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholest-5-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000941
     RDKit          3D
Cholest-5-ene
 73 76  0  0  0  0  0  0  0  0999 V2000
    5.8031    1.5154   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    1.5286    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    2.2898    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.2926    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -1.0128    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -1.2984    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -0.7141   -0.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5303   -1.1255   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -1.1509   -0.9499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1886   -2.5994   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -2.7641   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.3593   -0.6967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0872   -1.1298   -0.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0942   -1.6938   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -1.1554   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -0.0326   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    0.3753   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    1.8001    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    2.7351   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.2071   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    0.8146    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8672    0.9487    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    0.3937    0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1792    0.8736    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    0.6552    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -0.7931    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5109   -1.5762    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    1.3654   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    0.7473   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.5480   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    2.2395    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    2.5956   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    3.2191    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    1.6644    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    0.1985    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.5077    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -1.3230   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.7668    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -2.4202    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.9701    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.3663   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.1460   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.4367   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -0.9807   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.6341   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -3.2815   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -2.8471   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -3.4450   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -3.1757   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -0.8415   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -1.6223    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.4955   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -2.7836   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.7433   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    0.1640   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -0.3007    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271    1.8227    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381    2.1588   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    3.3233   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    3.5330    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    2.1258   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    2.8642    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    0.1776    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    1.9751    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    0.7698    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.7739   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    0.2771    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    1.9445    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.0509    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    1.2156   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -1.9958    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -2.4717    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -0.9711    2.2466 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  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26  9  1  0
 26 12  1  0
 23 13  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  1
 14 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.189  -1.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.141  -0.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.525  -0.662   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.189  -2.988   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.141   0.887   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.606  -1.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.855  -1.433   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.525   0.887   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.525  -3.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.606   1.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.189   1.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.469   2.403   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.486   0.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.855  -2.988   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.191  -0.662   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.855   0.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.101   2.846   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.191  -3.752   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.521  -1.433   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.598   3.148   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.054   4.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.521  -2.988   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.607   1.998   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.091   2.281   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.080   1.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.547  -0.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.603   1.388   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -1.189   0.122   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.141  -2.197   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.525  -2.217   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   28                                             
CONECT    2    1    5    6   29                                             
CONECT    3    1    7    8   30                                             
CONECT    4    1    9                                                       
CONECT    5    2   10   11   12                                             
CONECT    6    2   13                                                       
CONECT    7    3   14   15   16                                             
CONECT    8    3   11                                                       
CONECT    9    4   14                                                       
CONECT   10    5   17   13                                                  
CONECT   11    5    8                                                       
CONECT   12    5                                                            
CONECT   13    6   10                                                       
CONECT   14    7   18    9                                                  
CONECT   15    7   19                                                       
CONECT   16    7                                                            
CONECT   17   10   20   21                                                  
CONECT   18   14   22                                                       
CONECT   19   15   22                                                       
CONECT   20   17   23                                                       
CONECT   21   17                                                            
CONECT   22   18   19                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0000941
HETATM    1  C1  UNL     1       5.803   1.515  -1.083  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.296   1.529   0.322  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.044   2.290   0.543  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.466   0.293   1.102  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.945  -1.013   0.675  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.539  -1.298   0.396  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.842  -0.714  -0.754  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.530  -1.126  -2.087  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.433  -1.151  -0.950  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.189  -2.599  -1.163  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.322  -2.764  -0.908  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.772  -1.359  -0.697  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.087  -1.130  -0.097  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.094  -1.694  -1.115  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.440  -1.155  -0.897  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.687  -0.033  -0.231  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.096   0.375  -0.099  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.284   1.800   0.316  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.206   2.735  -0.045  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.846   2.207  -0.231  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.621   0.815   0.376  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.867   0.949   1.853  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.248   0.394   0.002  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.179   0.874   0.940  1.00  0.00           C  
HETATM   25  C25 UNL     1       0.190   0.655   0.279  1.00  0.00           C  
HETATM   26  C26 UNL     1       0.427  -0.793   0.082  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.511  -1.576   1.360  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.977   1.365  -1.831  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.593   0.747  -1.177  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.179   2.548  -1.331  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.122   2.239   0.838  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.573   2.596  -0.423  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.244   3.219   1.108  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.337   1.664   1.133  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.559   0.199   1.431  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.985   0.508   2.136  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.619  -1.323  -0.204  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.357  -1.767   1.464  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.414  -2.420   0.466  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.968  -0.970   1.341  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.839   0.366  -0.792  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.224  -2.146  -2.382  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.128  -0.437  -2.857  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.608  -0.981  -2.039  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.089  -0.634  -1.899  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.783  -3.281  -0.552  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.329  -2.847  -2.245  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.512  -3.445  -0.068  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.844  -3.176  -1.796  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.735  -0.841  -1.683  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.332  -1.622   0.840  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.708  -1.496  -2.141  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.093  -2.784  -0.982  1.00  0.00           H  
HETATM   54  H27 UNL     1      -5.273  -1.743  -1.327  1.00  0.00           H  
HETATM   55  H28 UNL     1      -6.671   0.164  -1.041  1.00  0.00           H  
HETATM   56  H29 UNL     1      -6.560  -0.301   0.665  1.00  0.00           H  
HETATM   57  H30 UNL     1      -6.527   1.823   1.419  1.00  0.00           H  
HETATM   58  H31 UNL     1      -7.238   2.159  -0.163  1.00  0.00           H  
HETATM   59  H32 UNL     1      -5.477   3.323  -0.973  1.00  0.00           H  
HETATM   60  H33 UNL     1      -5.161   3.533   0.754  1.00  0.00           H  
HETATM   61  H34 UNL     1      -3.596   2.126  -1.311  1.00  0.00           H  
HETATM   62  H35 UNL     1      -3.069   2.864   0.219  1.00  0.00           H  
HETATM   63  H36 UNL     1      -4.632   0.178   2.165  1.00  0.00           H  
HETATM   64  H37 UNL     1      -4.244   1.975   2.139  1.00  0.00           H  
HETATM   65  H38 UNL     1      -2.998   0.770   2.487  1.00  0.00           H  
HETATM   66  H39 UNL     1      -1.983   0.774  -1.011  1.00  0.00           H  
HETATM   67  H40 UNL     1      -1.121   0.277   1.883  1.00  0.00           H  
HETATM   68  H41 UNL     1      -1.255   1.945   1.201  1.00  0.00           H  
HETATM   69  H42 UNL     1       0.937   1.051   1.020  1.00  0.00           H  
HETATM   70  H43 UNL     1       0.303   1.216  -0.643  1.00  0.00           H  
HETATM   71  H44 UNL     1      -0.507  -1.996   1.613  1.00  0.00           H  
HETATM   72  H45 UNL     1       1.131  -2.472   1.203  1.00  0.00           H  
HETATM   73  H46 UNL     1       0.771  -0.971   2.247  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9   41
CONECT    8   42   43   44
CONECT    9   10   26   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   26   50
CONECT   13   14   23   51
CONECT   14   15   52   53
CONECT   15   16   16   54
CONECT   16   17   21
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   23
CONECT   22   63   64   65
CONECT   23   24   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27
CONECT   27   71   72   73
END

HMDB0000941
     RDKit          3D
Cholest-5-ene
 73 76  0  0  0  0  0  0  0  0999 V2000
    5.8031    1.5154   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    1.5286    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    2.2898    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.2926    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -1.0128    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -1.2984    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -0.7141   -0.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5303   -1.1255   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -1.1509   -0.9499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1886   -2.5994   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -2.7641   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.3593   -0.6967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0872   -1.1298   -0.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0942   -1.6938   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -1.1554   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -0.0326   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    0.3753   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    1.8001    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    2.7351   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.2071   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    0.8146    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8672    0.9487    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    0.3937    0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1792    0.8736    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    0.6552    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -0.7931    0.0822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5109   -1.5762    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    1.3654   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    0.7473   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.5480   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    2.2395    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    2.5956   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    3.2191    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    1.6644    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    0.1985    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.5077    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187   -1.3230   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.7668    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -2.4202    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.9701    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.3663   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.1460   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.4367   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -0.9807   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.6341   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -3.2815   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -2.8471   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -3.4450   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -3.1757   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -0.8415   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -1.6223    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.4955   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -2.7836   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.7433   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    0.1640   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -0.3007    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271    1.8227    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381    2.1588   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    3.3233   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    3.5330    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    2.1258   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    2.8642    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325    0.1776    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    1.9751    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    0.7698    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.7739   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    0.2771    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    1.9445    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.0509    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    1.2156   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -1.9958    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -2.4717    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -0.9711    2.2466 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  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26  9  1  0
 26 12  1  0
 23 13  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  1
 14 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Cholestene	ChEBI
D5-Cholestene	HMDB
Cholest-5-ene	KEGG

Chemical Formula

C₂₇H₄₆

Average Molecular Weight

370.6541

Monoisotopic Molecular Weight

370.359951472

IUPAC Name

(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene

Traditional Name

cholest-5-ene

CAS Registry Number

570-74-1

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CCCC[C@]12C

InChI Identifier

InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

DTGDZMYNKLTSKC-HKQCOZBKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Delta-5-steroid
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:28810 )
Cholesterol and derivatives (LMST01010243 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000941)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000941)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000941)

Source

Endogenous

Endogenous (HMDB: HMDB0000941)

Animal

Animal (HMDB: HMDB0000941)

Exogenous

Food

Food (HMDB: HMDB0000941)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0000941)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000941)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000941)

Lipid metabolism pathway (HMDB: HMDB0000941)

Cellular process

Cell signaling (HMDB: HMDB0000941)

Biochemical process

Lipid transport (HMDB: HMDB0000941)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000941)

Molecular messenger

Hormone (HMDB: HMDB0000941)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000941)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	7.87	ALOGPS
logP	8.5	ChemAxon
logS	-7.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.95 m³·mol⁻¹	ChemAxon
Polarizability	49.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.312	31661259
DarkChem	[M-H]-	189.01	31661259
AllCCS	[M+H]+	200.204	32859911
AllCCS	[M-H]-	201.224	32859911
DeepCCS	[M-2H]-	243.445	30932474
DeepCCS	[M+Na]+	219.545	30932474
AllCCS	[M+H]+	200.2	32859911
AllCCS	[M+H-H2O]+	197.9	32859911
AllCCS	[M+NH4]+	202.3	32859911
AllCCS	[M+Na]+	202.9	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	202.9	32859911
AllCCS	[M+HCOO]-	204.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholest-5-ene	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CCCC[C@]12C	2883.9	Standard polar	33892256
Cholest-5-ene	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CCCC[C@]12C	2925.0	Standard non polar	33892256
Cholest-5-ene	[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CCCC[C@]12C	2832.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cholest-5-ene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-1229000000-e2078e492439a3aca82c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholest-5-ene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-ene 10V, Positive-QTOF	splash10-00di-1119000000-64abbbde0fdcbb52f763	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 20V, Positive-QTOF	splash10-05i0-5269000000-4cab5e10f9179e651209	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 40V, Positive-QTOF	splash10-0a4i-8469000000-cb62741b93259b6ad9d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 10V, Negative-QTOF	splash10-014i-0009000000-f8995c6171def5ad3530	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 20V, Negative-QTOF	splash10-014i-0009000000-6b9f58cc842b53f3a65a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 40V, Negative-QTOF	splash10-0udr-2139000000-74d55a222821b15f13ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 10V, Positive-QTOF	splash10-00di-0009000000-333124946ccb2f9590f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 20V, Positive-QTOF	splash10-05fr-9462000000-307fdd169d0e31c025a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 40V, Positive-QTOF	splash10-0aba-9430000000-fef5cdb755a2fa7fac79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 10V, Negative-QTOF	splash10-014i-0009000000-e97c1bb5837bea46af05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 20V, Negative-QTOF	splash10-014i-0009000000-e97c1bb5837bea46af05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-ene 40V, Negative-QTOF	splash10-014i-0019000000-8fb2f12d17039ddc8e0b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5889

PubChem Compound

440663

PDB ID

Not Available

ChEBI ID

28810

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Baker, Robert H.; Squire, Edward N. Derived steroids. I. Cholesteryl ketones. Journal of the American Chemical Society (1948), 70 1487-90.

Material Safety Data Sheet (MSDS)

Not Available

General References

Waters JA: Photosensitized isomerization-hydration of 5-cholestene. Steroids. 1974 Feb;23(2):259-67. [PubMed:4818028 ]
Swell L, Gustafsson J, Schwartz CC, Halloran LG, Danielsson H, Vlahcevic ZR: An in vivo evaluation of the quantitative significance of several potential pathways to cholic and chenodeoxycholic acids from cholesterol in man. J Lipid Res. 1980 May;21(4):455-66. [PubMed:7381336 ]
Bjorkhem I, Andersson U, Ellis E, Alvelius G, Ellegard L, Diczfalusy U, Sjovall J, Einarsson C: From brain to bile. Evidence that conjugation and omega-hydroxylation are important for elimination of 24S-hydroxycholesterol (cerebrosterol) in humans. J Biol Chem. 2001 Oct 5;276(40):37004-10. Epub 2001 Jul 19. [PubMed:11463788 ]
Esfahani M, Scerbo L, Devlin TM: A requirement for cholesterol and its structural features for a human macrophage-like cell line. J Cell Biochem. 1984;25(2):87-97. [PubMed:6480716 ]

Enzymes

Enzyme Details

1. 25-hydroxycholesterol 7-alpha-hydroxylase

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: CYP7B1
Uniprot ID:: O75881
Molecular weight:: 58255.325

Showing metabocard for Cholest-5-ene (HMDB0000941)

MOL for HMDB0000941 (Cholest-5-ene)

3D MOL for HMDB0000941 (Cholest-5-ene)

3D SDF for HMDB0000941 (Cholest-5-ene)

3D-SDF for HMDB0000941 (Cholest-5-ene)

PDB for HMDB0000941 (Cholest-5-ene)

3D PDB for HMDB0000941 (Cholest-5-ene)

SMILES for HMDB0000941 (Cholest-5-ene)

INCHI for HMDB0000941 (Cholest-5-ene)

Structure for HMDB0000941 (Cholest-5-ene)

3D Structure for HMDB0000941 (Cholest-5-ene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes