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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:22:31 UTC

Update Date

2021-09-23 22:22:32 UTC

HMDB ID

HMDB0302988

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24(28)-Dehydromakisterone

Description

24(28)-Dehydromakisterone belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group. 24(28)-Dehydromakisterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241212322D          

 37 40  0  0  0  0            999 V2000
   -2.9870   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.6873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7015   -2.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9870   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -2.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2726   -1.6873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5581   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -2.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -1.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.0373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1292   -0.4498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1292   -1.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2997   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -2.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5853    0.7877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0142    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -3.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159   -1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    1.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    2.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.1762    0.0000 H   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
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 29  2  0  0  0  0
  5 30  1  1  0  0  0
  2 31  1  1  0  0  0
 15 32  1  6  0  0  0
 22 33  1  1  0  0  0
 21 34  1  6  0  0  0
 24 35  2  0  0  0  0
 25 36  1  0  0  0  0
 13 37  1  6  0  0  0
M  END

HMDB0302988
     RDKit          3D
24(28)-Dehydromakisterone
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.1878   -1.4427    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5968   -0.2315    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    0.1077    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.1817    0.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0922    1.1142   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -1.1172   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5957   -2.1903    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -1.5380   -1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -0.9718   -0.6353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7412   -2.3480   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -2.5632   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -1.1584   -0.6053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1390   -0.8112   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -0.8393    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -1.7425    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -1.3620    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -2.0494    2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -0.1233    0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7518   -0.4742   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    0.4591   -1.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8000    0.3487   -2.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184    1.8760   -1.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8095    2.2994   -0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    2.1790   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.9629    0.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6462    1.4337    2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    0.6215   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    1.4914    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    1.0588   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.4062    0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1119   -0.5378    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    0.7009   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573    1.9649    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    1.0085   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    0.2128   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -1.6524    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -2.1850    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    1.1254    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -0.5754    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    0.6285    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    2.0418   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -2.7805    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -2.9173    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -1.6965    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -1.0846   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -0.3589   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5228   -2.3329   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -2.9602    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -3.2149   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.0219   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -2.7978    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6814    0.1941    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -1.5111   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469   -0.5281   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.1498   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -0.6116   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1352    1.6665   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    2.7843   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    2.8514    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.6715    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1922    2.4368    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.8124   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4310    1.5736    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    1.0754   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    1.7533    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -1.4134    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    0.4066    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.6164    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    2.5293    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514    2.5805    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2384    2.0303   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    0.5016   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
  2 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 18  1  0
  1 36  1  0
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  3 38  1  0
  3 39  1  0
  4 40  1  1
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 15 52  1  0
 18 53  1  1
 19 54  1  0
 19 55  1  0
 20 56  1  6
 21 57  1  0
 22 58  1  6
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 26 62  1  0
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 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
M  END


  Mrv0541 02241212322D          

 37 40  0  0  0  0            999 V2000
   -2.9870   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -1.6873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7015   -2.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9870   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5581   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5853    0.7877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7287    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -3.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159   -1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    1.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    2.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.1762    0.0000 H   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
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 29  2  0  0  0  0
  5 30  1  1  0  0  0
  2 31  1  1  0  0  0
 15 32  1  6  0  0  0
 22 33  1  1  0  0  0
 21 34  1  6  0  0  0
 24 35  2  0  0  0  0
 25 36  1  0  0  0  0
 13 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302988

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)[C@@](C)(O)[C@H](O)CC(=C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-35H,1,7-11,13-14H2,2-6H3/t16?,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
XTSYLJLNVWBIFH-RPAREISOSA-N

> <FORMULA>
C28H44O7

> <MOLECULAR_WEIGHT>
492.6448

> <EXACT_MASS>
492.308703762

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.522651919467656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.7051429499999998

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.703550973042024

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.230368147155598

> <JCHEM_PKA_STRONGEST_BASIC>
-2.909825347708831

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
133.04790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302988
     RDKit          3D
24(28)-Dehydromakisterone
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.1878   -1.4427    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5968   -0.2315    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    0.1077    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.1817    0.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0922    1.1142   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -1.1172   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5957   -2.1903    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -1.5380   -1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -0.9718   -0.6353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7412   -2.3480   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -2.5632   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -1.1584   -0.6053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1390   -0.8112   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -0.8393    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -1.7425    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -1.3620    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -2.0494    2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -0.1233    0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7518   -0.4742   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    0.4591   -1.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8000    0.3487   -2.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184    1.8760   -1.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8095    2.2994   -0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    2.1790   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.9629    0.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6462    1.4337    2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    0.6215   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    1.4914    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    1.0588   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.4062    0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1119   -0.5378    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    0.7009   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573    1.9649    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    1.0085   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    0.2128   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -1.6524    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -2.1850    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    1.1254    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -0.5754    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    0.6285    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    2.0418   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -2.7805    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -2.9173    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -1.6965    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -1.0846   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -0.3589   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -3.1412   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -2.3329   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -2.9602    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -3.2149   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.0219   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -2.7978    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6814    0.1941    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -1.5111   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469   -0.5281   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.1498   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -0.6116   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780    2.4867   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    1.6665   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    2.7843   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    2.8514    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.6715    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    1.5371    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    2.4368    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.8124   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    2.5133    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    1.5736    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    1.0754   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    1.7533    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -1.4134    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    0.4066    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.6164    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    2.5293    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514    2.5805    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984    1.6478    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573    1.0685   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.2195   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    2.0303   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    0.5016   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
  2 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 15 52  1  0
 18 53  1  1
 19 54  1  0
 19 55  1  0
 20 56  1  6
 21 57  1  0
 22 58  1  6
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  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      -5.576  -2.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.909  -3.150   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.909  -4.690   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.576  -5.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.242  -4.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.242  -3.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.908  -2.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.908  -5.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.575  -4.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.575  -3.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.575  -0.070   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.908  -0.840   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.093  -0.070   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.241  -0.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.241  -2.380   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.426  -2.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.426  -0.840   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.243  -5.460   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.242  -1.610   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.241   0.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.426   2.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.093   1.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.760   1.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.094   2.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.427   1.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.761   2.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.427  -0.070   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.241   2.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.908  -7.000   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -4.242  -6.230   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -8.243  -2.380   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.241  -3.920   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.093   3.010   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.426   3.780   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.094   3.780   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.761   0.700   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       2.580   0.329   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   30                                             
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17   37                                             
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16   32                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23   34                                                  
CONECT   22   13   21   28   33                                             
CONECT   23   21   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26   27   36                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29    8                                                            
CONECT   30    5                                                            
CONECT   31    2                                                            
CONECT   32   15                                                            
CONECT   33   22                                                            
CONECT   34   21                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   13                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0302988
HETATM    1  C1  UNL     1       6.188  -1.443   0.631  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.597  -0.232   0.453  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.376   0.108   1.186  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.077   0.182   0.506  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.092   1.114  -0.511  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.520  -1.117  -0.019  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.596  -2.190   1.046  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.365  -1.538  -1.043  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.177  -0.972  -0.635  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.741  -2.348  -1.140  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.629  -2.563  -0.489  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.118  -1.158  -0.605  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.139  -0.811  -1.954  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.362  -0.839   0.055  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.084  -1.743   0.642  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.327  -1.362   1.291  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.821  -2.049   2.225  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.981  -0.123   0.794  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.752  -0.474  -0.430  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.616   0.459  -1.579  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.800   0.349  -2.350  1.00  0.00           O  
HETATM   22  C17 UNL     1      -5.518   1.876  -1.144  1.00  0.00           C  
HETATM   23  O6  UNL     1      -6.810   2.299  -0.778  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.594   2.179  -0.032  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.979   0.963   0.643  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.646   1.434   2.071  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.719   0.621  -0.018  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.546   1.491   0.394  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.267   1.059  -0.281  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.051  -0.406   0.069  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.112  -0.538   1.525  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.309   0.701  -0.436  1.00  0.00           C  
HETATM   33  C27 UNL     1       6.557   1.965   0.427  1.00  0.00           C  
HETATM   34  C28 UNL     1       5.708   1.008  -1.735  1.00  0.00           C  
HETATM   35  O7  UNL     1       7.628   0.213  -0.688  1.00  0.00           O  
HETATM   36  H1  UNL     1       7.084  -1.652   0.071  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.789  -2.185   1.311  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.502   1.125   1.715  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.365  -0.575   2.088  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.332   0.629   1.254  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.168   2.042  -0.220  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.530  -2.781   0.932  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.790  -2.917   0.981  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.675  -1.697   2.039  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.071  -1.085  -1.871  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.348  -0.359  -1.575  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.450  -3.141  -0.972  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.523  -2.333  -2.231  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.558  -2.960   0.519  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.255  -3.215  -1.131  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.057  -1.022  -2.284  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.794  -2.798   0.671  1.00  0.00           H  
HETATM   53  H18 UNL     1      -5.681   0.194   1.625  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.518  -1.511  -0.795  1.00  0.00           H  
HETATM   55  H20 UNL     1      -6.847  -0.528  -0.160  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.810   0.150  -2.297  1.00  0.00           H  
HETATM   57  H22 UNL     1      -7.034  -0.612  -2.454  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.278   2.487  -2.064  1.00  0.00           H  
HETATM   59  H24 UNL     1      -7.135   1.667  -0.111  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.744   2.784  -0.425  1.00  0.00           H  
HETATM   61  H26 UNL     1      -5.079   2.851   0.735  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.088   0.672   2.623  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.639   1.537   2.576  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.192   2.437   2.069  1.00  0.00           H  
HETATM   65  H30 UNL     1      -2.830   0.812  -1.129  1.00  0.00           H  
HETATM   66  H31 UNL     1      -1.771   2.513   0.018  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.431   1.574   1.484  1.00  0.00           H  
HETATM   68  H33 UNL     1      -0.439   1.075  -1.376  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.504   1.753   0.043  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.298  -1.413   2.022  1.00  0.00           H  
HETATM   71  H36 UNL     1       0.138   0.407   2.102  1.00  0.00           H  
HETATM   72  H37 UNL     1      -1.226  -0.616   1.738  1.00  0.00           H  
HETATM   73  H38 UNL     1       7.430   2.529   0.028  1.00  0.00           H  
HETATM   74  H39 UNL     1       5.651   2.581   0.463  1.00  0.00           H  
HETATM   75  H40 UNL     1       6.798   1.648   1.461  1.00  0.00           H  
HETATM   76  H41 UNL     1       6.557   1.069  -2.507  1.00  0.00           H  
HETATM   77  H42 UNL     1       5.062   0.220  -2.103  1.00  0.00           H  
HETATM   78  H43 UNL     1       5.238   2.030  -1.736  1.00  0.00           H  
HETATM   79  H44 UNL     1       7.940   0.502  -1.579  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3   32
CONECT    3    4   38   39
CONECT    4    5    6   40
CONECT    5   41
CONECT    6    7    8    9
CONECT    7   42   43   44
CONECT    8   45
CONECT    9   10   30   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   30
CONECT   13   51
CONECT   14   15   15   27
CONECT   15   16   52
CONECT   16   17   17   18
CONECT   18   19   25   53
CONECT   19   20   54   55
CONECT   20   21   22   56
CONECT   21   57
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   60   61
CONECT   25   26   27
CONECT   26   62   63   64
CONECT   27   28   65
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   31
CONECT   31   70   71   72
CONECT   32   33   34   35
CONECT   33   73   74   75
CONECT   34   76   77   78
CONECT   35   79
END

HMDB0302988
     RDKit          3D
24(28)-Dehydromakisterone
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.1878   -1.4427    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5968   -0.2315    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    0.1077    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.1817    0.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0922    1.1142   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -1.1172   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5957   -2.1903    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -1.5380   -1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -0.9718   -0.6353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7412   -2.3480   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -2.5632   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -1.1584   -0.6053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1390   -0.8112   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -0.8393    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -1.7425    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -1.3620    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -2.0494    2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -0.1233    0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7518   -0.4742   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    0.4591   -1.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8000    0.3487   -2.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184    1.8760   -1.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8095    2.2994   -0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    2.1790   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.9629    0.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6462    1.4337    2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    0.6215   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    1.4914    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    1.0588   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.4062    0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1119   -0.5378    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    0.7009   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573    1.9649    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    1.0085   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    0.2128   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -1.6524    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -2.1850    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    1.1254    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -0.5754    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    0.6285    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    2.0418   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -2.7805    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -2.9173    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -1.6965    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -1.0846   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -0.3589   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -3.1412   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -2.3329   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -2.9602    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -3.2149   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.0219   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -2.7978    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6814    0.1941    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -1.5111   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469   -0.5281   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.1498   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -0.6116   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780    2.4867   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    1.6665   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    2.7843   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    2.8514    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    0.6715    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    1.5371    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    2.4368    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.8124   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    2.5133    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    1.5736    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    1.0754   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    1.7533    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -1.4134    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    0.4066    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.6164    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    2.5293    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6514    2.5805    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984    1.6478    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573    1.0685   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.2195   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    2.0303   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    0.5016   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
  2 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  1
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 15 52  1  0
 18 53  1  1
 19 54  1  0
 19 55  1  0
 20 56  1  6
 21 57  1  0
 22 58  1  6
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₇

Average Molecular Weight

492.6448

Monoisotopic Molecular Weight

492.308703762

IUPAC Name

(2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

Traditional Name

(2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)[C@@](C)(O)[C@H](O)CC(=C)C(C)(C)O

InChI Identifier

InChI=1S/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-35H,1,7-11,13-14H2,2-6H3/t16?,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

InChI Key

XTSYLJLNVWBIFH-RPAREISOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Hydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Hexahydroxy bile acid, alcohol, or derivatives
Ergosterol-skeleton
Ergostane-skeleton
Ecdysteroid
25-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
20-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
6-oxosteroid
2-hydroxysteroid
14-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-7-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Polyol
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Spinach (FooDB: FOOD00178)

Process

Not Available

Role

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	1.24	ALOGPS
logP	0.71	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.05 m³·mol⁻¹	ChemAxon
Polarizability	55.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	217.501	32859911
AllCCS	[M+H-H2O]+	215.903	32859911
AllCCS	[M+Na]+	219.371	32859911
AllCCS	[M+NH4]+	218.957	32859911
AllCCS	[M-H]-	217.812	32859911
AllCCS	[M+Na-2H]-	220.305	32859911
AllCCS	[M+HCOO]-	223.195	32859911
DeepCCS	[M-2H]-	249.709	30932474
DeepCCS	[M+Na]+	223.482	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 10V, Positive-QTOF	splash10-056r-0000900000-5a7616a571ebc584ae40	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 20V, Positive-QTOF	splash10-0pxr-0116900000-d0737ead7556425c9fad	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 40V, Positive-QTOF	splash10-0pwa-5349800000-c4e253fc003376c2c85d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 10V, Negative-QTOF	splash10-006x-0001900000-daf230cef2e81feaa30e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 20V, Negative-QTOF	splash10-0g4m-2308900000-8794304746ba32f63da1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 40V, Negative-QTOF	splash10-032d-3129000000-2d1c57c9516283a20229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 10V, Positive-QTOF	splash10-0a6r-0002900000-add1e5dab47d998db3a4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 20V, Positive-QTOF	splash10-0a4i-3914100000-ac780b31095512ab900d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 40V, Positive-QTOF	splash10-0gi0-1925000000-2ee8450ac6c251c978f9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 10V, Negative-QTOF	splash10-0006-0000900000-5fe3baa3aea4164300ff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 20V, Negative-QTOF	splash10-006x-0002900000-897c2b6c15f4f8750cb0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24(28)-Dehydromakisterone 40V, Negative-QTOF	splash10-00kb-1017900000-a4b876c0ee7e81811bb0	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

FDB007158

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

Not Available

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 24(28)-Dehydromakisterone (HMDB0302988)

MOL for HMDB0302988 (24(28)-Dehydromakisterone)

3D MOL for HMDB0302988 (24(28)-Dehydromakisterone)

3D SDF for HMDB0302988 (24(28)-Dehydromakisterone)

3D-SDF for HMDB0302988 (24(28)-Dehydromakisterone)

PDB for HMDB0302988 (24(28)-Dehydromakisterone)

3D PDB for HMDB0302988 (24(28)-Dehydromakisterone)

SMILES for HMDB0302988 (24(28)-Dehydromakisterone)

INCHI for HMDB0302988 (24(28)-Dehydromakisterone)

Structure for HMDB0302988 (24(28)-Dehydromakisterone)

3D Structure for HMDB0302988 (24(28)-Dehydromakisterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra