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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:55 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030123

Secondary Accession Numbers

HMDB30123

Metabolite Identification

Common Name

(3beta,5alpha,24S)-Ergost-8(14)-en-3-ol

Description

.alpha.-Ergostenol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. .alpha.-Ergostenol is possibly neutral.

Structure

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


  Mrv0541 05061310042D          

 29 32  0  0  0  0            999 V2000
    6.0409   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 12  1  0  0  0  0
 25 23  2  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

HMDB0030123
     RDKit          3D
(3beta,5alpha,24S)-Ergost-8(14)-en-3-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
   -7.0386   -0.8146   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.5817   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -1.7952    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260    0.7531   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    1.7752   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    1.1936   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.6201   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    0.8422    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    0.3134    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.2493   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.2128   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -1.7377    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.6087    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.6620    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -1.9790    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -2.0384    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.7205    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.8061    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -1.1668   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -0.8378   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554   -0.3948   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.1224   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    0.3806    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    1.6157    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    0.5759    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.7588   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    1.5799   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.6714    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.3522    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405   -1.8453   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8910   -0.1275   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -0.6768   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714   -0.5430    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.8736    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -2.7450   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -1.9626   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720    0.9448    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6530    2.7746   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977    1.4093    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950    1.8041   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    2.3118   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    1.3615   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -0.4400   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    1.1572   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    1.9597    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.0312    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.4580    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    1.1783    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.7066   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.7104   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.4718   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.6727    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.7918    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -2.5410    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.6046   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -2.7420    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -2.4675   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.4219    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893    0.1598    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5611    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832   -2.2818   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991    0.0219   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.0375   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173    0.5396   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -1.0351   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.6637   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    1.5878   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.5578    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    1.5825    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.8152    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    2.6240    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    2.1013   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.5785   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    1.2504   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.9798    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    2.0902    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.6788    2.5054 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
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 18 59  1  0
 18 60  1  0
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 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
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 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END


  Mrv0541 05061310042D          

 29 32  0  0  0  0            999 V2000
    6.0409   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
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 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 12  1  0  0  0  0
 25 23  2  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030123

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3

> <INCHI_KEY>
AWYDNKRGSOPYQB-UHFFFAOYSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.86729873853699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

> <ALOGPS_LOGP>
6.68

> <JCHEM_LOGP>
7.356250302333333

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296376922321688

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569647341764934

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.89849999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ergostenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030123
     RDKit          3D
(3beta,5alpha,24S)-Ergost-8(14)-en-3-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
   -7.0386   -0.8146   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.5817   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -1.7952    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260    0.7531   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    1.7752   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    1.1936   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.6201   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    0.8422    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    0.3134    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.2493   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.2128   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -1.7377    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.6087    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.6620    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -1.9790    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -2.0384    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.7205    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.8061    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -1.1668   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -0.8378   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554   -0.3948   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.1224   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    0.3806    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    1.6157    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    0.5759    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.7588   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    1.5799   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.6714    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.3522    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405   -1.8453   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8910   -0.1275   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -0.6768   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714   -0.5430    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.8736    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -2.7450   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -1.9626   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720    0.9448    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6530    2.7746   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977    1.4093    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950    1.8041   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    2.3118   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    1.3615   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -0.4400   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    1.1572   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    1.9597    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.0312    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.4580    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    1.1783    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.7066   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.7104   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.4718   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.6727    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.7918    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -2.5410    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.6046   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -2.7420    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -2.4675   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.4219    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893    0.1598    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5611    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832   -2.2818   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991    0.0219   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.0375   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173    0.5396   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -1.0351   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.6637   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    1.5878   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.5578    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    1.5825    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.8152    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    2.6240    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    2.1013   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.5785   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    1.2504   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.9798    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    2.0902    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.6788    2.5054 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.276  -1.171   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.943  -3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.609   0.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.608  -3.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.621  -3.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.012  -2.827   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.942  -1.171   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.206  -0.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.700   0.172   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.113   0.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.607   0.681   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.634  -4.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.115  -3.582   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.128  -4.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.391  -3.261   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.189  -1.933   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.943  -1.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.609  -1.171   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.682  -1.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.664  -3.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.669  -0.973   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.274  -1.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.837  -0.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.145  -2.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.652  -2.757   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.867  -1.797   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.171  -3.718   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   19                                                       
CONECT    8    7   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   23                                                       
CONECT   11   12   24                                                       
CONECT   12   11   25                                                       
CONECT   13   15   22                                                       
CONECT   14   16   26                                                       
CONECT   15   13   27                                                       
CONECT   16   14   28                                                       
CONECT   17   21   22                                                       
CONECT   18    1    2   19                                                  
CONECT   19    3    7   18                                                  
CONECT   20    4    8   24                                                  
CONECT   21    9   17   27                                                  
CONECT   22   13   17   29                                                  
CONECT   23   10   25   26                                                  
CONECT   24   11   20   28                                                  
CONECT   25   12   23   28                                                  
CONECT   26   14   23   27                                                  
CONECT   27    5   15   21   26                                             
CONECT   28    6   16   24   25                                             
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0030123
HETATM    1  C1  UNL     1      -7.039  -0.815  -1.704  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.423  -0.582  -0.319  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.701  -1.795   0.129  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.826   0.753  -0.186  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.991   1.775  -0.417  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.750   1.194  -1.063  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.411   0.620  -1.126  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.466   0.842   0.020  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.957   0.313   1.295  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.137   0.249  -0.424  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.175  -1.213  -0.677  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.158  -1.738   0.330  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.834  -0.609   0.433  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.140  -0.662   0.611  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.773  -1.979   0.735  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.243  -2.038   0.717  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.930  -0.720   0.979  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.369  -0.806   0.560  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.535  -1.167  -0.889  1.00  0.00           C  
HETATM   20  O1  UNL     1       7.870  -0.838  -1.226  1.00  0.00           O  
HETATM   21  C20 UNL     1       5.655  -0.395  -1.813  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.267  -0.122  -1.275  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.281   0.381   0.126  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.140   1.616   0.297  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.903   0.576   0.664  1.00  0.00           C  
HETATM   26  C25 UNL     1       2.295   1.759  -0.032  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.923   1.580  -0.558  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.062   0.671   0.307  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.119   1.352   1.620  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.441  -1.845  -1.781  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.891  -0.127  -1.887  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.319  -0.677  -2.510  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.371  -0.543   0.342  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.651  -1.874   1.259  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.265  -2.745  -0.139  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.703  -1.963  -0.316  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.572   0.945   0.887  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.653   2.775  -0.070  1.00  0.00           H  
HETATM   39  H10 UNL     1      -7.898   1.409   0.063  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.095   1.804  -1.521  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.583   2.312  -0.794  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.144   1.361  -2.147  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.366  -0.440  -1.477  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.886   1.157  -2.006  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.277   1.960   0.046  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.149  -0.031   1.997  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.735  -0.458   1.270  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.416   1.178   1.867  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.028   0.707  -1.483  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.150  -1.710  -0.528  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.815  -1.472  -1.683  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.307  -2.673   0.024  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.682  -1.792   1.303  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.369  -2.541   1.638  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.377  -2.605  -0.122  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.599  -2.742   1.499  1.00  0.00           H  
HETATM   57  H28 UNL     1       4.623  -2.467  -0.249  1.00  0.00           H  
HETATM   58  H29 UNL     1       4.889  -0.422   2.034  1.00  0.00           H  
HETATM   59  H30 UNL     1       6.889   0.160   0.726  1.00  0.00           H  
HETATM   60  H31 UNL     1       6.925  -1.561   1.152  1.00  0.00           H  
HETATM   61  H32 UNL     1       6.483  -2.282  -1.062  1.00  0.00           H  
HETATM   62  H33 UNL     1       7.899   0.022  -1.714  1.00  0.00           H  
HETATM   63  H34 UNL     1       5.501  -1.038  -2.729  1.00  0.00           H  
HETATM   64  H35 UNL     1       6.117   0.540  -2.204  1.00  0.00           H  
HETATM   65  H36 UNL     1       3.678  -1.035  -1.347  1.00  0.00           H  
HETATM   66  H37 UNL     1       3.847   0.664  -1.946  1.00  0.00           H  
HETATM   67  H38 UNL     1       5.984   1.588  -0.415  1.00  0.00           H  
HETATM   68  H39 UNL     1       4.600   2.558   0.179  1.00  0.00           H  
HETATM   69  H40 UNL     1       5.559   1.582   1.331  1.00  0.00           H  
HETATM   70  H41 UNL     1       3.040   0.815   1.766  1.00  0.00           H  
HETATM   71  H42 UNL     1       2.335   2.624   0.675  1.00  0.00           H  
HETATM   72  H43 UNL     1       2.932   2.101  -0.893  1.00  0.00           H  
HETATM   73  H44 UNL     1       0.401   2.579  -0.554  1.00  0.00           H  
HETATM   74  H45 UNL     1       0.927   1.250  -1.617  1.00  0.00           H  
HETATM   75  H46 UNL     1      -1.010   1.980   1.639  1.00  0.00           H  
HETATM   76  H47 UNL     1       0.737   2.090   1.761  1.00  0.00           H  
HETATM   77  H48 UNL     1       0.010   0.679   2.505  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   28   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   14   28
CONECT   14   15   25
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   23   58
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
END

HMDB0030123
     RDKit          3D
(3beta,5alpha,24S)-Ergost-8(14)-en-3-ol
 77 80  0  0  0  0  0  0  0  0999 V2000
   -7.0386   -0.8146   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.5817   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -1.7952    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260    0.7531   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    1.7752   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    1.1936   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.6201   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    0.8422    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    0.3134    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.2493   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.2128   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -1.7377    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.6087    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -0.6620    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -1.9790    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -2.0384    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.7205    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.8061    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -1.1668   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -0.8378   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554   -0.3948   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.1224   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    0.3806    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    1.6157    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    0.5759    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.7588   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    1.5799   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.6714    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.3522    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405   -1.8453   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8910   -0.1275   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -0.6768   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714   -0.5430    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.8736    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -2.7450   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -1.9626   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720    0.9448    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6530    2.7746   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977    1.4093    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0950    1.8041   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    2.3118   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    1.3615   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -0.4400   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    1.1572   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    1.9597    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.0312    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.4580    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    1.1783    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.7066   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.7104   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -1.4718   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.6727    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.7918    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -2.5410    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.6046   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -2.7420    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -2.4675   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.4219    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893    0.1598    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5611    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832   -2.2818   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991    0.0219   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.0375   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173    0.5396   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -1.0351   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.6637   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    1.5878   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.5578    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    1.5825    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.8152    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    2.6240    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    2.1013   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.5785   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    1.2504   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.9798    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    2.0902    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.6788    2.5054 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
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 22 23  1  0
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 25 26  1  0
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 27 28  1  0
 28 29  1  0
 28 10  1  0
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 25 14  1  0
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  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
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  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
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 15 54  1  0
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 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(24S)-beta-Methyl cholest-8(14)-enol	HMDB
5alpha-Ergost-8(14)-en-3beta-ol	HMDB
alpha-Ergostenol	HMDB
(3b,5a,24S)-Ergost-8(14)-en-3-ol	Generator
(3Β,5α,24S)-ergost-8(14)-en-3-ol	Generator

Chemical Formula

C₂₈H₄₈O

Average Molecular Weight

400.6801

Monoisotopic Molecular Weight

400.370516158

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

Traditional Name

α-ergostenol

CAS Registry Number

632-32-6

SMILES

CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3

InChI Key

AWYDNKRGSOPYQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030123)

Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 - 131 °C	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	0.00018 g/L	ALOGPS
logP	6.68	ALOGPS
logP	7.36	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.9 m³·mol⁻¹	ChemAxon
Polarizability	50.87 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]+	193.022	31661259
DarkChem	[M-H]-	191.026	31661259
DeepCCS	[M-2H]-	234.612	30932474
DeepCCS	[M+Na]+	209.965	30932474
AllCCS	[M+H]+	207.0	32859911
AllCCS	[M+H-H2O]+	204.9	32859911
AllCCS	[M+NH4]+	208.9	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	204.8	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	209.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,24S)-Ergost-8(14)-en-3-ol	CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(O)CCC4(C)C3CCC12C	2518.5	Standard polar	33892256
(3beta,5alpha,24S)-Ergost-8(14)-en-3-ol	CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(O)CCC4(C)C3CCC12C	3185.6	Standard non polar	33892256
(3beta,5alpha,24S)-Ergost-8(14)-en-3-ol	CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(O)CCC4(C)C3CCC12C	3238.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,24S)-Ergost-8(14)-en-3-ol,1TMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	3283.9	Semi standard non polar	33892256
(3beta,5alpha,24S)-Ergost-8(14)-en-3-ol,1TBDMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3515.2	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 - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-2019000000-fb6e1388226197a48967	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-4104900000-551ea4dad41d2e77fec3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 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 - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 10V, Positive-QTOF	splash10-0ue9-1019500000-5353284a7300983eea49	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 20V, Positive-QTOF	splash10-00lj-7149100000-2880b60c07ccfea714fd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 40V, Positive-QTOF	splash10-000i-9174000000-e82757d064c3194864cd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 10V, Negative-QTOF	splash10-0002-0009000000-49c8b538af415d794fb6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 20V, Negative-QTOF	splash10-0002-0009000000-9e5bed1d26edaeebdeff	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 40V, Negative-QTOF	splash10-00lr-3019000000-5f0717edf225f526e388	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 10V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 20V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 40V, Negative-QTOF	splash10-0002-0009000000-bbd1f9088923fde32d11	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 10V, Positive-QTOF	splash10-0udi-2014900000-8b7da0d52a5e1e6d3d41	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 20V, Positive-QTOF	splash10-0a4i-9132000000-f867717e6830be585ef9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol 40V, Positive-QTOF	splash10-0a4l-9610000000-9a4ebd4aac962a1a2847	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

312796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol (HMDB0030123)

MOL for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

3D MOL for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

3D SDF for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

3D-SDF for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

PDB for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

3D PDB for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

SMILES for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

INCHI for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

Structure for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

3D Structure for HMDB0030123 ((3beta,5alpha,24S)-Ergost-8(14)-en-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra