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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:45:33 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033984

Secondary Accession Numbers

HMDB33984

Metabolite Identification

Common Name

6-Deoxocastasterone

Description

6-Deoxocastasterone 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. Thus, 6-deoxocastasterone is considered to be a sterol lipid molecule. 6-Deoxocastasterone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 6-Deoxocastasterone is found in common bean and has been isolated from Phaseolus vulgaris (kidney bean).

Structure

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


  Mrv0541 02241220122D          

 37 40  0  0  0  0            999 V2000
   -1.3218   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.2347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0363   -2.0597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3218   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6074   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1071   -0.8222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1071   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8216    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5360    0.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5360   -0.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3207   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0351    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7496    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1785    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    0.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  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
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 18  1  6  0  0  0
  2 19  1  6  0  0  0
  6 20  1  1  0  0  0
  5 21  1  6  0  0  0
  7 22  1  6  0  0  0
 10 23  1  1  0  0  0
 14 24  1  1  0  0  0
 15 25  1  6  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  6  0  0  0
 13 34  1  6  0  0  0
 27 35  1  1  0  0  0
 28 36  1  1  0  0  0
 29 37  1  1  0  0  0
M  END

HMDB0033984
     RDKit          3D
6-Deoxocastasterone
 82 85  0  0  0  0  0  0  0  0999 V2000
    7.4368    0.4074    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    0.1667    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    1.2781    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.0803   -0.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5900    1.3808   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    0.0410   -0.7130 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7337   -0.0356   -2.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.1632   -0.1872 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7441   -2.2611   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.4474   -0.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1342   -2.7694    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.4812   -0.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6549    0.9381   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.4786   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.5451   -0.5429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0342    0.5832   -0.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5013    2.0013   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.9625   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    1.2968   -0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0912    1.4441   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015    0.7316    1.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.6485   -0.9158    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -0.7011    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -0.1775    0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8621   -0.9646   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -0.2715    0.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2092   -1.6520   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.7462    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.8241   -0.7481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0422   -1.2772   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629   -0.1866    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    0.1471    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360    1.4706    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -0.7764    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    1.3016    2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558    2.2743    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.0710    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   -0.7428   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555    1.4804   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    1.3133   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.2509   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    1.0199   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    0.8737   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -1.2048    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -2.7218   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.6453   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -3.4872   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -3.3006    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -2.5849    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -0.4249    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    1.0193   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    1.6033    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.5423   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.3791   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.7187    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.1474   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    2.5126   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    2.5144   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.4307   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    2.9755   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.7677    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526    1.1927   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    2.5432    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718    0.5905    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6365    2.1784    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462   -1.4120    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717   -0.0886    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -1.7463    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -0.0607    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -0.7860   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   -2.0273   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5730   -2.1899   -2.2815 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
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 12 13  1  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  1
 16 58  1  6
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  1
 20 64  1  0
 20 65  1  0
 21 66  1  6
 22 67  1  0
 23 68  1  6
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 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
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 28 75  1  1
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END


  Mrv0541 02241220122D          

 37 40  0  0  0  0            999 V2000
   -1.3218   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.2347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0363   -2.0597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3218   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6074   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1071   -0.8222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1071   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8216   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8216    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7508   -2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0351    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7496    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1785    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    0.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  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
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 18  1  6  0  0  0
  2 19  1  6  0  0  0
  6 20  1  1  0  0  0
  5 21  1  6  0  0  0
  7 22  1  6  0  0  0
 10 23  1  1  0  0  0
 14 24  1  1  0  0  0
 15 25  1  6  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  6  0  0  0
 13 34  1  6  0  0  0
 27 35  1  1  0  0  0
 28 36  1  1  0  0  0
 29 37  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0033984

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[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/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
VXBLCLVRWCLEOX-BFYSZXNBSA-N

> <FORMULA>
C28H50O4

> <MOLECULAR_WEIGHT>
450.6942

> <EXACT_MASS>
450.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.880082475342306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.424869327333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.056499775141976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.457880230015501

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169803

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
128.5536

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-deoxocastasterone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033984
     RDKit          3D
6-Deoxocastasterone
 82 85  0  0  0  0  0  0  0  0999 V2000
    7.4368    0.4074    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    0.1667    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    1.2781    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.0803   -0.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5900    1.3808   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    0.0410   -0.7130 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7337   -0.0356   -2.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.1632   -0.1872 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7441   -2.2611   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.4474   -0.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1342   -2.7694    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.4812   -0.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6549    0.9381   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.4786   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.5451   -0.5429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0342    0.5832   -0.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5013    2.0013   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.9625   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    1.2968   -0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0912    1.4441   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015    0.7316    1.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9066    1.5177    2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -0.6186    1.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6485   -0.9158    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -0.7011    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -0.1775    0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8621   -0.9646   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -0.2715    0.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2092   -1.6520   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.7462    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.8241   -0.7481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0422   -1.2772   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629   -0.1866    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    0.1471    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360    1.4706    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -0.7764    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    1.3016    2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558    2.2743    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.0710    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   -0.7428   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555    1.4804   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    1.3133   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.2509   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    1.0199   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    0.8737   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -1.2048    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -2.7218   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.6453   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -3.4872   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -3.3006    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -2.5849    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -0.4249    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    1.0193   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    1.6033    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.5423   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.3791   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.7187    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.1474   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    2.5126   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    2.5144   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.4307   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    2.9755   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.7677    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526    1.1927   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    2.5432    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718    0.5905    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6365    2.1784    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462   -1.4120    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717   -0.0886    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -1.7463    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -0.0607    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -0.7860   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   -2.0273   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -0.6315   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    0.1165    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -2.1368   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -2.2768    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -2.8386   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -1.5713    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -1.5980   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -0.5430   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -2.1899   -2.2815 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  1
 16 58  1  6
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  1
 20 64  1  0
 20 65  1  0
 21 66  1  6
 22 67  1  0
 23 68  1  6
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  1
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  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      -2.467  -1.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.801  -2.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.801  -3.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.467  -4.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.134  -3.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.134  -2.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.200  -1.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.200  -4.615   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.534  -3.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.534  -2.305   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.534   0.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.200   0.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.332   0.481   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.867   0.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.867  -1.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.332  -2.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.237  -0.765   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.135  -4.615   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.135  -1.535   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.134  -0.765   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -1.134  -5.385   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.200  -3.075   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.534  -0.765   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       2.867   1.545   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       2.867  -3.075   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.332   2.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.666   2.791   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.999   2.021   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.333   2.791   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.667   2.021   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.000   2.791   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.667   0.481   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.998   2.791   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.819   0.880   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0       5.666   4.331   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.999   0.481   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.333   4.331   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   21                                             
CONECT    6    1    7    5   20                                             
CONECT    7    6   12   10   22                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   15   23                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   26   34                                             
CONECT   14   11   13   15   24                                             
CONECT   15   10   16   14   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    3                                                            
CONECT   19    2                                                            
CONECT   20    6                                                            
CONECT   21    5                                                            
CONECT   22    7                                                            
CONECT   23   10                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   13   27   33                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26                                                            
CONECT   34   13                                                            
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   29                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0033984
HETATM    1  C1  UNL     1       7.437   0.407   1.823  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.051   0.167   1.248  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.169   1.278   1.769  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.058   0.080  -0.237  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.590   1.381  -0.813  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.580   0.041  -0.713  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.734  -0.036  -2.122  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.894  -1.163  -0.187  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.744  -2.261  -0.522  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.507  -1.447  -0.674  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.134  -2.769   0.055  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.448  -0.481  -0.300  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.655   0.938  -0.780  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.306   1.479  -1.208  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.605   0.545  -0.543  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.034   0.583  -0.977  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.501   2.001  -0.976  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.016   1.962  -1.226  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.610   1.297  -0.012  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.091   1.444  -0.028  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.801   0.732   1.067  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.907   1.518   2.235  1.00  0.00           O  
HETATM   23  C20 UNL     1      -6.267  -0.619   1.399  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.649  -0.916   2.718  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.760  -0.701   1.359  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.210  -0.177   0.036  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.862  -0.965  -1.064  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.743  -0.271   0.075  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.209  -1.652  -0.080  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.714  -1.746   0.140  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.051  -0.824  -0.748  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.042  -1.277  -2.164  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.163  -0.187   1.241  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.472   0.147   2.901  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.736   1.471   1.746  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.696  -0.776   1.726  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.356   1.302   2.884  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.456   2.274   1.380  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.098   1.071   1.658  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.623  -0.743  -0.655  1.00  0.00           H  
HETATM   41  H9  UNL     1       7.656   1.480  -0.483  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.617   1.313  -1.941  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.972   2.251  -0.588  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.216   1.020  -0.373  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.555   0.874  -2.464  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.893  -1.205   0.943  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.435  -2.722  -1.319  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.574  -1.645  -1.767  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.671  -3.487  -0.643  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.088  -3.301   0.376  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.611  -2.585   0.991  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.440  -0.425   0.829  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.290   1.019  -1.674  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.993   1.603   0.060  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.200   2.542  -0.888  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.225   1.379  -2.308  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.584   0.719   0.560  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.234   0.147  -1.958  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.067   2.513  -1.834  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.347   2.514  -0.007  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.234   1.431  -2.169  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.433   2.975  -1.315  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.124   1.768   0.877  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.453   1.193  -1.047  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.315   2.543   0.091  1.00  0.00           H  
HETATM   66  H34 UNL     1      -7.872   0.591   0.735  1.00  0.00           H  
HETATM   67  H35 UNL     1      -7.637   2.178   2.087  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.746  -1.412   0.773  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.472  -0.089   3.242  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.474  -1.746   1.542  1.00  0.00           H  
HETATM   71  H39 UNL     1      -4.378  -0.061   2.178  1.00  0.00           H  
HETATM   72  H40 UNL     1      -5.960  -0.786  -1.002  1.00  0.00           H  
HETATM   73  H41 UNL     1      -4.663  -2.027  -0.889  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.553  -0.632  -2.074  1.00  0.00           H  
HETATM   75  H43 UNL     1      -2.385   0.116   1.064  1.00  0.00           H  
HETATM   76  H44 UNL     1      -2.522  -2.137  -1.019  1.00  0.00           H  
HETATM   77  H45 UNL     1      -2.670  -2.277   0.741  1.00  0.00           H  
HETATM   78  H46 UNL     1      -0.496  -2.839  -0.034  1.00  0.00           H  
HETATM   79  H47 UNL     1      -0.525  -1.571   1.227  1.00  0.00           H  
HETATM   80  H48 UNL     1      -1.086  -1.598  -2.366  1.00  0.00           H  
HETATM   81  H49 UNL     1       0.286  -0.543  -2.922  1.00  0.00           H  
HETATM   82  H50 UNL     1       0.573  -2.190  -2.281  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    6   40
CONECT    5   41   42   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   10   46
CONECT    9   47
CONECT   10   11   12   48
CONECT   11   49   50   51
CONECT   12   13   31   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   31   57
CONECT   16   17   28   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   26   63
CONECT   20   21   64   65
CONECT   21   22   23   66
CONECT   22   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   70   71
CONECT   26   27   28
CONECT   27   72   73   74
CONECT   28   29   75
CONECT   29   30   76   77
CONECT   30   31   78   79
CONECT   31   32
CONECT   32   80   81   82
END

HMDB0033984
     RDKit          3D
6-Deoxocastasterone
 82 85  0  0  0  0  0  0  0  0999 V2000
    7.4368    0.4074    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    0.1667    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    1.2781    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.0803   -0.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5900    1.3808   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    0.0410   -0.7130 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7337   -0.0356   -2.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.1632   -0.1872 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7441   -2.2611   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.4474   -0.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1342   -2.7694    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.4812   -0.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6549    0.9381   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.4786   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.5451   -0.5429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0342    0.5832   -0.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5013    2.0013   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.9625   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    1.2968   -0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0912    1.4441   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015    0.7316    1.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9066    1.5177    2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -0.6186    1.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6485   -0.9158    2.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -0.7011    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -0.1775    0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8621   -0.9646   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -0.2715    0.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2092   -1.6520   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.7462    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.8241   -0.7481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0422   -1.2772   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629   -0.1866    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    0.1471    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360    1.4706    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -0.7764    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    1.3016    2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558    2.2743    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.0710    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   -0.7428   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555    1.4804   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    1.3133   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.2509   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    1.0199   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    0.8737   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -1.2048    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -2.7218   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.6453   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -3.4872   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -3.3006    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -2.5849    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -0.4249    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    1.0193   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    1.6033    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.5423   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.3791   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.7187    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.1474   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    2.5126   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    2.5144   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.4307   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    2.9755   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.7677    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526    1.1927   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    2.5432    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718    0.5905    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6365    2.1784    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462   -1.4120    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717   -0.0886    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -1.7463    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -0.0607    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -0.7860   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   -2.0273   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -0.6315   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    0.1165    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -2.1368   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -2.2768    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -2.8386   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -1.5713    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -1.5980   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -0.5430   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -2.1899   -2.2815 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  7 45  1  0
  8 46  1  1
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  1
 16 58  1  6
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  1
 20 64  1  0
 20 65  1  0
 21 66  1  6
 22 67  1  0
 23 68  1  6
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  1
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(22R,23R)-5alpha-Campestane-2alpha,3alpha,22,23-tetraol	HMDB
(2alpha,3alpha,5alpha,22R,23R,24S)-Ergostane-2,3,22,23-tetrol	HMDB
(2α,3α,5α,22R,23R,24S)-Ergostane-2,3,22,23-tetrol	HMDB
6-Deoxocastasterone	HMDB

Chemical Formula

C₂₈H₅₀O₄

Average Molecular Weight

450.6942

Monoisotopic Molecular Weight

450.370910088

IUPAC Name

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

Traditional Name

6-deoxocastasterone

CAS Registry Number

87833-54-3

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[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/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1

InChI Key

VXBLCLVRWCLEOX-BFYSZXNBSA-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
23-hydroxysteroid
22-hydroxysteroid
3-hydroxysteroid
2-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3alpha-hydroxy steroid (CHEBI:20712 )
23-hydroxy steroid (CHEBI:20712 )
22-hydroxy steroid (CHEBI:20712 )
brassinosteroid (CHEBI:20712 )
2alpha-hydroxy steroid (CHEBI:20712 )
Ergosterols and C24-methyl derivatives (LMST01030127 )

Ontology

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	0.074 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.7	ALOGPS
logP	4.42	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.55 m³·mol⁻¹	ChemAxon
Polarizability	54.88 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
DeepCCS	[M-2H]-	237.205	30932474
DeepCCS	[M+Na]+	211.325	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.7	32859911
AllCCS	[M+Na]+	216.1	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	210.8	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Deoxocastasterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[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	3055.1	Standard polar	33892256
6-Deoxocastasterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[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	3617.9	Standard non polar	33892256
6-Deoxocastasterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[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	3749.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Deoxocastasterone,1TMS,isomer #1	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3636.6	Semi standard non polar	33892256
6-Deoxocastasterone,1TMS,isomer #2	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3635.7	Semi standard non polar	33892256
6-Deoxocastasterone,1TMS,isomer #3	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3653.0	Semi standard non polar	33892256
6-Deoxocastasterone,1TMS,isomer #4	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3647.5	Semi standard non polar	33892256
6-Deoxocastasterone,2TMS,isomer #1	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3599.0	Semi standard non polar	33892256
6-Deoxocastasterone,2TMS,isomer #2	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3621.1	Semi standard non polar	33892256
6-Deoxocastasterone,2TMS,isomer #3	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[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	3587.2	Semi standard non polar	33892256
6-Deoxocastasterone,2TMS,isomer #4	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3596.0	Semi standard non polar	33892256
6-Deoxocastasterone,2TMS,isomer #5	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3619.1	Semi standard non polar	33892256
6-Deoxocastasterone,2TMS,isomer #6	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[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3627.9	Semi standard non polar	33892256
6-Deoxocastasterone,3TMS,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[C@H]4C[C@H](O[Si](C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3569.2	Semi standard non polar	33892256
6-Deoxocastasterone,3TMS,isomer #2	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[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	3517.2	Semi standard non polar	33892256
6-Deoxocastasterone,3TMS,isomer #3	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[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	3549.1	Semi standard non polar	33892256
6-Deoxocastasterone,3TMS,isomer #4	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[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3569.7	Semi standard non polar	33892256
6-Deoxocastasterone,4TMS,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[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	3536.6	Semi standard non polar	33892256
6-Deoxocastasterone,1TBDMS,isomer #1	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3858.8	Semi standard non polar	33892256
6-Deoxocastasterone,1TBDMS,isomer #2	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	3870.0	Semi standard non polar	33892256
6-Deoxocastasterone,1TBDMS,isomer #3	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3900.5	Semi standard non polar	33892256
6-Deoxocastasterone,1TBDMS,isomer #4	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	3896.7	Semi standard non polar	33892256
6-Deoxocastasterone,2TBDMS,isomer #1	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	4047.9	Semi standard non polar	33892256
6-Deoxocastasterone,2TBDMS,isomer #2	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	4060.4	Semi standard non polar	33892256
6-Deoxocastasterone,2TBDMS,isomer #3	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4012.3	Semi standard non polar	33892256
6-Deoxocastasterone,2TBDMS,isomer #4	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4053.9	Semi standard non polar	33892256
6-Deoxocastasterone,2TBDMS,isomer #5	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4066.0	Semi standard non polar	33892256
6-Deoxocastasterone,2TBDMS,isomer #6	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	4107.7	Semi standard non polar	33892256
6-Deoxocastasterone,3TBDMS,isomer #1	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	4254.9	Semi standard non polar	33892256
6-Deoxocastasterone,3TBDMS,isomer #2	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4174.8	Semi standard non polar	33892256
6-Deoxocastasterone,3TBDMS,isomer #3	CC(C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4197.4	Semi standard non polar	33892256
6-Deoxocastasterone,3TBDMS,isomer #4	CC(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@@]21C	4260.1	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 - 6-Deoxocastasterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8l-2114900000-0ea2d7b1e7827d58b5e5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Deoxocastasterone GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-3121059000-931d9c0b1c46e7e4e5d6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Deoxocastasterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Deoxocastasterone 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 - 6-Deoxocastasterone 10V, Positive-QTOF	splash10-0ue9-0102900000-1a2ab3e4929370c864a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 20V, Positive-QTOF	splash10-0fz9-6209400000-cfbc933808f2abf965fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 40V, Positive-QTOF	splash10-0udi-9457200000-9e8ba0989a95d0b739d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 10V, Negative-QTOF	splash10-0002-0001900000-d94aed4a6c35dbe42f0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 20V, Negative-QTOF	splash10-00rt-5308900000-f118dba5bdfc90592ab8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 40V, Negative-QTOF	splash10-0601-9208100000-93a0ead28648bb8fc0c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 10V, Negative-QTOF	splash10-0002-0000900000-93af15f714f2bd1654b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 20V, Negative-QTOF	splash10-0002-1101900000-7fe2a2ac334e35fd4bac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 40V, Negative-QTOF	splash10-0002-3009800000-b55dc3c9c0f13f61b71c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 10V, Positive-QTOF	splash10-0uxr-0029300000-61388fca42706d1f64a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 20V, Positive-QTOF	splash10-0v4i-5139100000-2403cddd99985a35e011	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxocastasterone 40V, Positive-QTOF	splash10-0ll3-9811000000-a619fa6e0346cfeea41a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13870433

PDB ID

Not Available

ChEBI ID

20712

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839631

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 6-Deoxocastasterone (HMDB0033984)

MOL for HMDB0033984 (6-Deoxocastasterone)

3D MOL for HMDB0033984 (6-Deoxocastasterone)

3D SDF for HMDB0033984 (6-Deoxocastasterone)

3D-SDF for HMDB0033984 (6-Deoxocastasterone)

PDB for HMDB0033984 (6-Deoxocastasterone)

3D PDB for HMDB0033984 (6-Deoxocastasterone)

SMILES for HMDB0033984 (6-Deoxocastasterone)

INCHI for HMDB0033984 (6-Deoxocastasterone)

Structure for HMDB0033984 (6-Deoxocastasterone)

3D Structure for HMDB0033984 (6-Deoxocastasterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra