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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:07:31 UTC

Update Date

2021-09-22 21:07:31 UTC

HMDB ID

HMDB0301790

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,24-Diepicastasterone

Description

3,24-diepicastasterone belongs to tetrahydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 3,24-diepicastasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,24-diepicastasterone can be found in common bean, green bean, and yellow wax bean, which makes 3,24-diepicastasterone a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212152D          

 38 41  0  0  0  0            999 V2000
   -4.8616   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5761   -1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8616   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1471   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4327   -0.0294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4327   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7182    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -0.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0037    0.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2191    1.0505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2191   -0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.8905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8836    1.8042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4218    1.2230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    1.3092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5779    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -2.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    2.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    0.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 19 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  6  0  0  0
  3 27  1  1  0  0  0
  6 28  1  1  0  0  0
  5 29  1  6  0  0  0
  7 30  1  6  0  0  0
  8 31  2  0  0  0  0
 10 32  1  1  0  0  0
 13 33  1  6  0  0  0
 14 34  1  1  0  0  0
 15 35  1  6  0  0  0
 19 36  1  6  0  0  0
 18 37  1  1  0  0  0
 20 38  1  1  0  0  0
M  END

HMDB0301790
     RDKit          3D
3,24-Diepicastasterone
 81 84  0  0  0  0  0  0  0  0999 V2000
    5.8044    2.7934   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    1.5259   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    1.8904    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    0.5453    0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4804    1.2498    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.1351   -0.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0578   -0.4666   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.6565   -0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7119   -1.9066    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.8661   -1.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8690   -1.6560   -2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.5096   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9740   -2.9056   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -3.1096    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -1.8675   -0.3343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2993   -1.4084    0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4403   -2.4399    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -1.8245    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221   -2.4750    2.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.4566    0.7994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8735    0.0917    1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124    1.4270    1.4627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3842    2.3649    2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    1.9541    0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4914    1.4631   -0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437    1.7795    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.4937    0.6450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1995    0.7863    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.1823   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8248    0.7074   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    0.5168   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.8468   -0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5376   -0.9534    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.7392   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    2.9874   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    3.6878   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    1.0475   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.8949    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.1705    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    1.9027    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -0.3143    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7456    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.5420    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    2.0764    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    1.0972   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    0.0964   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.1473    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -1.7248    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    0.1437   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.0216   -3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -2.3998   -2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -2.2857   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -1.5866   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -3.1655    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -3.6193   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -3.2981    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -3.9760   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -1.8743   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -1.1428    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -3.4044    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -2.4628   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523   -0.5229   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    0.2249    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848   -0.6639    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5144    1.2723    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408    3.2082    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181    3.0656    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883    1.1828   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    2.6414    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    1.7797   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -0.0327    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    1.0814    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    1.6765    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2731    0.9345   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2738   -1.2441    2.0245 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
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 21 22  1  0
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 22 24  1  0
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 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
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  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  8 47  1  1
  9 48  1  0
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 11 52  1  0
 12 53  1  6
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  6
 16 59  1  1
 17 60  1  0
 17 61  1  0
 20 62  1  6
 21 63  1  0
 21 64  1  0
 22 65  1  6
 23 66  1  0
 24 67  1  1
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv0541 02241212152D          

 38 41  0  0  0  0            999 V2000
   -4.8616   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5761   -1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8616   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1471   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4327   -0.0294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4327   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7182    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -0.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2191    1.0505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7342    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8836    1.8042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4218    1.2230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    1.3092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5779    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -2.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    2.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    0.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 19 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  6  0  0  0
  3 27  1  1  0  0  0
  6 28  1  1  0  0  0
  5 29  1  6  0  0  0
  7 30  1  6  0  0  0
  8 31  2  0  0  0  0
 10 32  1  1  0  0  0
 13 33  1  6  0  0  0
 14 34  1  1  0  0  0
 15 35  1  6  0  0  0
 19 36  1  6  0  0  0
 18 37  1  1  0  0  0
 20 38  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301790

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23-,24-,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
VYUIKSFYFRVQLF-ZTLCDWFCSA-N

> <FORMULA>
C28H48O5

> <MOLECULAR_WEIGHT>
464.6777

> <EXACT_MASS>
464.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07214992028361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.5016187839999997

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.051072472775438

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.4545045592202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1530299910083173

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
129.22089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301790
     RDKit          3D
3,24-Diepicastasterone
 81 84  0  0  0  0  0  0  0  0999 V2000
    5.8044    2.7934   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    1.5259   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    1.8904    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    0.5453    0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4804    1.2498    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.1351   -0.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0578   -0.4666   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.6565   -0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7119   -1.9066    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.8661   -1.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8690   -1.6560   -2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.5096   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9740   -2.9056   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -3.1096    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -1.8675   -0.3343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2993   -1.4084    0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4403   -2.4399    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -1.8245    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221   -2.4750    2.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.4566    0.7994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8735    0.0917    1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124    1.4270    1.4627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3842    2.3649    2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    1.9541    0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4914    1.4631   -0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437    1.7795    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.4937    0.6450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1995    0.7863    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.1823   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8248    0.7074   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    0.5168   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.8468   -0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5376   -0.9534    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.7392   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    2.9874   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    3.6878   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    1.0475   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.8949    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.1705    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    1.9027    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -0.3143    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7456    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.5420    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    2.0764    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    1.0972   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    0.0964   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.1473    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -1.7248    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    0.1437   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.0216   -3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -2.3998   -2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -2.2857   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -1.5866   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -3.1655    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -3.6193   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -3.2981    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -3.9760   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -1.8743   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -1.1428    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -3.4044    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -2.4628   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523   -0.5229   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    0.2249    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848   -0.6639    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5144    1.2723    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408    3.2082    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181    3.0656    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883    1.1828   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    2.6414    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    1.7797   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -0.0327    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    1.0814    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    1.6765    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -0.5692   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    1.7737   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.6908   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    0.9345   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    1.1796    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.0961    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.6764    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -1.2441    2.0245 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  8 47  1  1
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  6
 16 59  1  1
 17 60  1  0
 17 61  1  0
 20 62  1  6
 21 63  1  0
 21 64  1  0
 22 65  1  6
 23 66  1  0
 24 67  1  1
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.075  -0.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.409  -0.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.409  -2.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.075  -3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.741  -2.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.741  -0.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.408  -0.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.408  -3.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.074  -2.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.074  -0.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.074   2.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.408   1.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.740  -0.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.740   1.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.276   1.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.276  -0.531   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.371   0.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.118   3.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.649   3.368   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.787   2.283   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.319   2.444   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.945   3.851   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.224   1.198   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.598  -0.209   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.756   1.359   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -11.742  -0.055   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.742  -3.135   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.741   0.715   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -7.741  -3.905   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.408  -1.595   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -6.408  -4.675   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -5.074   0.715   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.579  -1.586   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      -3.579   3.017   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -0.736   1.961   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      -2.555   4.614   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.509   4.936   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.161   0.876   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   29                                             
CONECT    6    1    7    5   28                                             
CONECT    7    6   10   12   30                                             
CONECT    8    5    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7   32                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   33                                             
CONECT   14   11   15   13   34                                             
CONECT   15   14   17   19   35                                             
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18   19   20   37                                                  
CONECT   19   15   18   36                                                  
CONECT   20   18   21   38                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    6                                                            
CONECT   29    5                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   19                                                            
CONECT   37   18                                                            
CONECT   38   20                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0301790
HETATM    1  C1  UNL     1       5.804   2.793  -0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.379   1.526  -0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.163   1.890   1.035  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.309   0.545   0.211  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.480   1.250   1.272  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.416   0.135  -0.928  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.058  -0.467  -1.962  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.255  -0.656  -0.357  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.712  -1.907   0.100  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.227  -0.866  -1.388  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.869  -1.656  -2.543  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.968  -1.510  -1.067  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.974  -2.906  -0.534  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.433  -3.110   0.068  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.126  -1.868  -0.334  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.299  -1.408   0.398  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.440  -2.440   0.373  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.546  -1.824   1.164  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.022  -2.475   2.065  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.995  -0.457   0.799  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.873   0.092   1.887  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.412   1.427   1.463  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.384   2.365   2.520  1.00  0.00           O  
HETATM   24  C20 UNL     1      -5.814   1.954   0.209  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.491   1.463  -0.931  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.344   1.780   0.078  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.811   0.494   0.645  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.199   0.786   1.988  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.844  -0.182  -0.306  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.825   0.707  -0.882  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.418   0.517  -0.448  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.015  -0.847  -0.118  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.538  -0.953   1.287  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.802   2.739  -1.902  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.800   2.987  -0.390  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.434   3.688  -0.534  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.124   1.048  -0.905  1.00  0.00           H  
HETATM   38  H5  UNL     1       6.906   2.895   1.423  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.001   1.170   1.866  1.00  0.00           H  
HETATM   40  H7  UNL     1       8.256   1.903   0.847  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.807  -0.314   0.675  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.592   1.746   0.829  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.104   0.542   2.048  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.066   2.076   1.748  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.977   1.097  -1.329  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.348   0.096  -2.695  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.891  -0.147   0.565  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.301  -1.725   0.889  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.026   0.144  -1.864  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.296  -1.022  -3.313  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.132  -2.400  -2.961  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.664  -2.286  -2.102  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.367  -1.587  -2.043  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.765  -3.166   0.159  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.074  -3.619  -1.404  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.379  -3.298   1.140  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.910  -3.976  -0.409  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.330  -1.874  -1.417  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.194  -1.143   1.448  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.118  -3.404   0.757  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.778  -2.463  -0.685  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.552  -0.523  -0.133  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.355   0.225   2.844  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.685  -0.664   2.074  1.00  0.00           H  
HETATM   65  H32 UNL     1      -7.514   1.272   1.265  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.741   3.208   2.159  1.00  0.00           H  
HETATM   67  H34 UNL     1      -6.018   3.066   0.186  1.00  0.00           H  
HETATM   68  H35 UNL     1      -7.388   1.183  -0.623  1.00  0.00           H  
HETATM   69  H36 UNL     1      -3.818   2.641   0.559  1.00  0.00           H  
HETATM   70  H37 UNL     1      -4.113   1.780  -1.028  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.335  -0.033   2.723  1.00  0.00           H  
HETATM   72  H39 UNL     1      -2.134   1.081   1.903  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.711   1.677   2.447  1.00  0.00           H  
HETATM   74  H41 UNL     1      -3.487  -0.569  -1.149  1.00  0.00           H  
HETATM   75  H42 UNL     1      -2.111   1.774  -0.638  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.831   0.691  -2.011  1.00  0.00           H  
HETATM   77  H44 UNL     1       0.273   0.935  -1.226  1.00  0.00           H  
HETATM   78  H45 UNL     1      -0.228   1.180   0.449  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.778   0.096   1.614  1.00  0.00           H  
HETATM   80  H47 UNL     1       1.330  -1.676   1.450  1.00  0.00           H  
HETATM   81  H48 UNL     1      -0.274  -1.244   2.024  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5    6   41
CONECT    5   42   43   44
CONECT    6    7    8   45
CONECT    7   46
CONECT    8    9   10   47
CONECT    9   48
CONECT   10   11   12   49
CONECT   11   50   51   52
CONECT   12   13   32   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   32   58
CONECT   16   17   29   59
CONECT   17   18   60   61
CONECT   18   19   19   20
CONECT   20   21   27   62
CONECT   21   22   63   64
CONECT   22   23   24   65
CONECT   23   66
CONECT   24   25   26   67
CONECT   25   68
CONECT   26   27   69   70
CONECT   27   28   29
CONECT   28   71   72   73
CONECT   29   30   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33
CONECT   33   79   80   81
END

HMDB0301790
     RDKit          3D
3,24-Diepicastasterone
 81 84  0  0  0  0  0  0  0  0999 V2000
    5.8044    2.7934   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    1.5259   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    1.8904    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    0.5453    0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4804    1.2498    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.1351   -0.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0578   -0.4666   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.6565   -0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7119   -1.9066    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.8661   -1.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8690   -1.6560   -2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.5096   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9740   -2.9056   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -3.1096    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -1.8675   -0.3343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2993   -1.4084    0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4403   -2.4399    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -1.8245    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221   -2.4750    2.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.4566    0.7994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8735    0.0917    1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124    1.4270    1.4627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3842    2.3649    2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    1.9541    0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4914    1.4631   -0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437    1.7795    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.4937    0.6450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1995    0.7863    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.1823   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8248    0.7074   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    0.5168   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.8468   -0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5376   -0.9534    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.7392   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    2.9874   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    3.6878   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    1.0475   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.8949    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.1705    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    1.9027    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -0.3143    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7456    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.5420    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    2.0764    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    1.0972   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    0.0964   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.1473    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -1.7248    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    0.1437   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.0216   -3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -2.3998   -2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -2.2857   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -1.5866   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -3.1655    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -3.6193   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -3.2981    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -3.9760   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -1.8743   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -1.1428    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -3.4044    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -2.4628   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523   -0.5229   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    0.2249    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6848   -0.6639    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5144    1.2723    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408    3.2082    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181    3.0656    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883    1.1828   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    2.6414    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    1.7797   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -0.0327    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    1.0814    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    1.6765    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -0.5692   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    1.7737   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.6908   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    0.9345   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    1.1796    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.0961    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.6764    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -1.2441    2.0245 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 12  1  0
 32 15  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  8 47  1  1
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  6
 16 59  1  1
 17 60  1  0
 17 61  1  0
 20 62  1  6
 21 63  1  0
 21 64  1  0
 22 65  1  6
 23 66  1  0
 24 67  1  1
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₈O₅

Average Molecular Weight

464.6777

Monoisotopic Molecular Weight

464.350174646

IUPAC Name

(1S,2R,4R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

(1S,2R,4R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

CAS Registry Number

121468-16-4

SMILES

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

InChI Identifier

InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23-,24-,25-,26-,27-,28-/m1/s1

InChI Key

VYUIKSFYFRVQLF-ZTLCDWFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Ecdysteroid
23-hydroxysteroid
22-hydroxysteroid
3-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
3-beta-hydroxysteroid
Cyclic alcohol
Ketone
Secondary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	3.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.22 m³·mol⁻¹	ChemAxon
Polarizability	55.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	215.305	32859911
AllCCS	[M+H-H2O]+	213.651	32859911
AllCCS	[M+Na]+	217.244	32859911
AllCCS	[M+NH4]+	216.814	32859911
AllCCS	[M-H]-	211.221	32859911
AllCCS	[M+Na-2H]-	213.706	32859911
AllCCS	[M+HCOO]-	216.589	32859911
DeepCCS	[M-2H]-	234.253	30932474
DeepCCS	[M+Na]+	208.323	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,24-Diepicastasterone,5TMS,isomer #1	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3470.8	Semi standard non polar	33892256
3,24-Diepicastasterone,5TMS,isomer #1	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3909.8	Standard non polar	33892256
3,24-Diepicastasterone,5TMS,isomer #1	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O[Si](C)(C)C)=C4C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3745.8	Standard polar	33892256
3,24-Diepicastasterone,5TMS,isomer #2	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3510.3	Semi standard non polar	33892256
3,24-Diepicastasterone,5TMS,isomer #2	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3696.3	Standard non polar	33892256
3,24-Diepicastasterone,5TMS,isomer #2	CC(C)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C(O[Si](C)(C)C)[C@H]4C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3720.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 10V, Positive-QTOF	splash10-014j-0002900000-5028cfda92a5a49c1f06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 20V, Positive-QTOF	splash10-0fft-7209600000-f89ecc1350263c8c218e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 40V, Positive-QTOF	splash10-0gc0-9306300000-91d0fdf99bb56b5a4f75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 10V, Negative-QTOF	splash10-03di-0001900000-3e4679bf48835da28b38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 20V, Negative-QTOF	splash10-03l1-5308900000-3736ffa2d891c68980ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 40V, Negative-QTOF	splash10-05gj-9105100000-a16402b4ebbb180daa77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 10V, Positive-QTOF	splash10-0159-0009600000-7334d17170181a025b3f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 20V, Positive-QTOF	splash10-05o0-5129100000-8b4794641572893316b6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 40V, Positive-QTOF	splash10-0ap3-8922000000-23b19a9ba07b0f2efc17	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 10V, Negative-QTOF	splash10-03di-0000900000-5dca5873f8c25d90119c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 20V, Negative-QTOF	splash10-03di-1304900000-d53c9823c712c7bb1c53	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,24-Diepicastasterone 40V, Negative-QTOF	splash10-03xr-3009600000-692756086b81f8dc8c14	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001414

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

10961603

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

Not Available

Showing metabocard for 3,24-Diepicastasterone (HMDB0301790)

MOL for HMDB0301790 (3,24-Diepicastasterone)

3D MOL for HMDB0301790 (3,24-Diepicastasterone)

3D SDF for HMDB0301790 (3,24-Diepicastasterone)

3D-SDF for HMDB0301790 (3,24-Diepicastasterone)

PDB for HMDB0301790 (3,24-Diepicastasterone)

3D PDB for HMDB0301790 (3,24-Diepicastasterone)

SMILES for HMDB0301790 (3,24-Diepicastasterone)

INCHI for HMDB0301790 (3,24-Diepicastasterone)

Structure for HMDB0301790 (3,24-Diepicastasterone)

3D Structure for HMDB0301790 (3,24-Diepicastasterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra