NP-MRD: Showing NP-Card for 12-Hydroxyganoderic acid D (NP0138084)

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Record Information

Version

2.0

Created at

2022-05-31 16:46:04 UTC

Updated at

2022-05-31 16:46:04 UTC

NP-MRD ID

NP0138084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-Hydroxyganoderic acid D

Description

12-Hydroxyganoderic acid D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 12-Hydroxyganoderic acid D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218462D          

 44 47  0  0  1  0            999 V2000
    0.9559   -3.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -3.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4730   -3.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9451   -3.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -5.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6156   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -5.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -6.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -5.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -5.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -4.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2036   -4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -7.3104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9460   -7.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -7.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -8.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -9.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -8.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -7.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3669   -7.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -6.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6640   -6.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -5.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.9610    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 11  8  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    8.5008    0.2033   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319   -0.2172    0.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2272    0.3441    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -0.0544   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    0.1366   -1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -0.6323   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    0.3266   -0.6857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2163    1.0632   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.5240   -0.6148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -1.1646    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -1.1175    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -1.1023    2.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -1.0941   -0.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1248   -2.4151   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.7914   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364    0.3540   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    1.0714   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    2.0981   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    0.4570   -1.9493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4624   -0.5802   -2.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.0543   -0.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3155    1.2130    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    0.8916   -0.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2611    1.6290    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113    1.9132   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    2.2302   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    1.0238   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471    0.9224   -1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660   -0.0312    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -1.3123   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587    0.2528    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -0.2722    0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8962   -1.2754    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -1.8468    0.5149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9539   -2.6599    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    0.0662    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -0.8370    2.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8316    1.3206    2.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5711    0.0004    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659   -0.4299   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    1.2829   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255   -1.3353    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    0.0470    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    1.4497    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -1.2565    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -1.4151   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    1.0633    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    0.4862   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    1.4234   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    2.0302   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.3183   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -0.5683    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -2.2232    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -3.0842   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -2.4319   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -2.9531   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    1.1689   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -0.2623   -3.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.1592   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    1.0213    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.3884    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3910   -0.8256   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
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 19 20  1  0
 19 21  1  0
 21 22  1  1
 16 23  1  0
 23 24  1  1
 23 25  1  0
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 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 38  1  0
 36 37  2  0
 21  9  1  0
 32 23  1  0
 21 13  1  0
 34 15  1  0
  2 42  1  6
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 43  1  0
  3 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  1
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  6
 10 52  1  0
 10 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 19 57  1  6
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 22 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
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 26 67  1  0
 26 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  6
 33 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 38 80  1  0
M  END


  Mrv1652305312218462D          

 44 47  0  0  1  0            999 V2000
    0.9559   -3.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9559   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -3.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4730   -3.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9451   -3.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4362   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6292   -5.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -4.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2036   -4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -7.3104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9460   -7.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -7.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -8.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -9.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -8.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -7.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3669   -7.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -6.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6640   -6.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -5.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.9610    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 11  8  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C)(CC(=O)C[C@@]([H])(C)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C([H])(O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])C[C@]3([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-19,25,32,36H,8-13H2,1-7H3,(H,37,38)/t14-,15?,17-,18+,19+,25?,28+,29+,30+/m1/s1

> <INCHI_KEY>
LCIUOVOXWPIXOR-IGWWZKADSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.53356339311371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(2S,7R,9S,11R,14R,15R)-9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_LOGP>
3.151751149333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.894088184723877

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1614632195476675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.012678721500378

> <JCHEM_POLAR_SURFACE_AREA>
146.04

> <JCHEM_REFRACTIVITY>
139.44520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(2S,7R,9S,11R,14R,15R)-9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       1.784  -6.181   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.118  -6.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.118  -5.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.784  -7.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.451  -6.951   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.451  -5.411   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.883  -7.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.217  -6.951   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -0.883  -6.181   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -2.217  -5.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.550  -7.721   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -3.631  -6.183   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -4.957  -7.094   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.988  -8.239   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.519  -8.078   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.218  -9.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.749  -9.733   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.694 -11.037   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.663 -12.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.157 -11.861   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.126 -13.006   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.681 -10.397   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -4.187 -10.717   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0      -1.174 -10.076   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.711  -9.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.247  -8.776   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.139 -13.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.633 -13.326   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.108 -14.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.584 -16.255   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.091 -16.575   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.567 -18.040   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.121 -15.431   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.069 -16.644   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.481 -14.708   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.645 -13.966   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -8.152 -14.286   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      -7.676 -12.822   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.200 -11.357   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -8.706 -11.677   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      -8.230 -10.213   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.452  -7.721   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.785  -6.951   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.452  -9.261   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   42                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13   25                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   25                                             
CONECT   17   16                                                            
CONECT   18   16   19   39                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   11   16   26                                             
CONECT   26   25                                                            
CONECT   27   19   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   27   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   18   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    2   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
12-Hydroxyganoderate D	Generator

Chemical Formula

C₃₀H₄₂O₈

Average Mass

530.6580 Da

Monoisotopic Mass

530.28797 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

942950-96-1

SMILES

[H]C(C)(CC(=O)C[C@@]([H])(C)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C([H])(O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])C[C@]3([H])O)C(O)=O

InChI Identifier

InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-19,25,32,36H,8-13H2,1-7H3,(H,37,38)/t14-,15?,17-,18+,19+,25?,28+,29+,30+/m1/s1

InChI Key

LCIUOVOXWPIXOR-IGWWZKADSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
Hydroxysteroid
12-hydroxysteroid
3-oxosteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Keto acid
Cyclic ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58802161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131676060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 12-Hydroxyganoderic acid D (NP0138084)

MOL for NP0138084 (12-Hydroxyganoderic acid D)

3D MOL for NP0138084 (12-Hydroxyganoderic acid D)

3D SDF for NP0138084 (12-Hydroxyganoderic acid D)

3D-SDF for NP0138084 (12-Hydroxyganoderic acid D)

PDB for NP0138084 (12-Hydroxyganoderic acid D)

3D PDB for NP0138084 (12-Hydroxyganoderic acid D)

SMILES for NP0138084 (12-Hydroxyganoderic acid D)

INCHI for NP0138084 (12-Hydroxyganoderic acid D)

Structure for NP0138084 (12-Hydroxyganoderic acid D)

3D Structure for NP0138084 (12-Hydroxyganoderic acid D)