NP-MRD: Showing NP-Card for 20-hydroxyl-ganoderic acid G (NP0024139)

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Record Information

Version

2.0

Created at

2021-06-19 16:36:14 UTC

Updated at

2021-06-29 23:48:16 UTC

NP-MRD ID

NP0024139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-hydroxyl-ganoderic acid G

Provided By

JEOL Database JEOL Logo

Description

20-hydroxyl-ganoderic acid G is found in Ganoderma lucidum. 20-hydroxyl-ganoderic acid G was first documented in 2002 (Ma, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118363D          

 83 86  0  0  0  0            999 V2000
   -1.7913   -0.9346   -6.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -2.0609   -5.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0261   -2.3812   -5.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3614   -2.9899   -3.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -3.4767   -3.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -3.0124   -3.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2589   -1.8293   -2.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7864   -1.8913   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.6433   -3.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.8103   -1.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5556   -3.1190   -0.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0838   -2.6979    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -3.4809    1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -1.2070    1.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8183   -1.2068    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -0.3229    2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    1.0327    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    1.6212    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    2.8294    0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.6979   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0360    1.2560   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.7050   -0.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1489   -0.6420    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.9891    3.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4426    2.3646    3.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    3.2813    3.1455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0699    4.1345    4.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7604    3.3693    5.5122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8878    4.2616    6.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    2.0612    5.9059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2318    2.3608    6.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    1.2442    6.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    1.2317    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9977   -0.0984    4.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8926   -1.0181    3.6265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0272   -1.8748    3.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -3.3005   -5.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -3.4854   -6.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -4.2126   -4.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -0.7303   -6.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.0097   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.1930   -7.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -1.7185   -4.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.4620   -5.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -3.0839   -5.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -3.9783   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -2.9942   -4.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.9350   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.0862   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -2.6799   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    0.1354   -2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -1.6892   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -3.8882   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.5073   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -1.6163    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.2035    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.8336   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.6852   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    2.2302   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -0.0901   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.6329    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -0.1223    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    3.0723    4.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    1.4902    3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    2.8483    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    3.0175    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    3.9349    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    5.0111    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    4.5515    4.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    3.1273    5.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.8840    7.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    2.7425    7.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    3.1216    6.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.4627    6.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.9287    6.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    0.3485    7.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.8284    7.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    0.9584    4.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.6414    5.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    0.0641    5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.6210    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -2.7600    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -3.9801   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  0  0  0  0
 35 36  1  0  0  0  0
 24 33  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 22 23  1  1  0  0  0
 10 22  1  0  0  0  0
 24 25  1  1  0  0  0
 17 16  2  0  0  0  0
 30 31  1  1  0  0  0
 22 14  1  0  0  0  0
 30 32  1  0  0  0  0
 24 17  1  0  0  0  0
 33 78  1  6  0  0  0
 33 34  1  0  0  0  0
 14 15  1  6  0  0  0
 34 35  1  0  0  0  0
 12 13  2  0  0  0  0
 35 16  1  0  0  0  0
  7  6  1  0  0  0  0
 27 28  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
 14 12  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 27 26  1  0  0  0  0
  4  5  2  0  0  0  0
 28 30  1  0  0  0  0
  2 37  1  0  0  0  0
 30 33  1  0  0  0  0
 37 38  2  0  0  0  0
 24 26  1  0  0  0  0
 37 39  1  0  0  0  0
 16 14  1  0  0  0  0
  7  9  1  6  0  0  0
 28 29  1  0  0  0  0
 20 21  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 10 52  1  6  0  0  0
 20 58  1  6  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  1  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
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 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 29 71  1  0  0  0  0
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  6 46  1  0  0  0  0
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  8 48  1  0  0  0  0
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  8 50  1  0  0  0  0
 39 83  1  0  0  0  0
  9 51  1  0  0  0  0
 21 59  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -1.7913   -0.9346   -6.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -2.0609   -5.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0261   -2.3812   -5.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -2.9899   -3.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -3.4767   -3.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -3.0124   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -1.8293   -2.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7864   -1.8913   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.6433   -3.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.8103   -1.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5556   -3.1190   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -2.6979    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -3.4809    1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -1.2070    1.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8183   -1.2068    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -0.3229    2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    1.0327    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    1.6212    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    2.8294    0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.6979   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0360    1.2560   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.7050   -0.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1489   -0.6420    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.9891    3.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4426    2.3646    3.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    3.2813    3.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    4.1345    4.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    3.3693    5.5122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8878    4.2616    6.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    2.0612    5.9059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2318    2.3608    6.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    1.2442    6.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    1.2317    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9977   -0.0984    4.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -1.0181    3.6265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0272   -1.8748    3.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8039   -3.4854   -6.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0963   -1.8336   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9487    2.2302   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -0.0901   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.6329    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0679    1.4902    3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    2.8483    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    3.0175    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    3.9349    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8823    4.5515    4.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    3.1273    5.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.8840    7.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    2.7425    7.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    3.1216    6.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.4627    6.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.9287    6.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    0.3485    7.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.8284    7.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    0.9584    4.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.6414    5.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    0.0641    5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.6210    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -2.7600    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -3.9801   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0
 18 19  2  0
 20 18  1  0
 35 36  1  0
 24 33  1  0
 10  7  1  0
 11 10  1  0
 22 23  1  1
 10 22  1  0
 24 25  1  1
 17 16  2  0
 30 31  1  1
 22 14  1  0
 30 32  1  0
 24 17  1  0
 33 78  1  6
 33 34  1  0
 14 15  1  6
 34 35  1  0
 12 13  2  0
 35 16  1  0
  7  6  1  0
 27 28  1  0
  6  4  1  0
  4  3  1  0
 14 12  1  0
  3  2  1  0
 12 11  1  0
  2  1  1  0
 17 18  1  0
  7  8  1  0
 27 26  1  0
  4  5  2  0
 28 30  1  0
  2 37  1  0
 30 33  1  0
 37 38  2  0
 24 26  1  0
 37 39  1  0
 16 14  1  0
  7  9  1  6
 28 29  1  0
 20 21  1  0
 11 53  1  0
 11 54  1  0
 10 52  1  6
 20 58  1  6
 34 79  1  0
 34 80  1  0
 35 81  1  1
 27 68  1  0
 27 69  1  0
 28 70  1  6
 26 66  1  0
 26 67  1  0
 29 71  1  0
 36 82  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
  6 46  1  0
  6 47  1  0
  3 44  1  0
  3 45  1  0
  2 43  1  1
  1 40  1  0
  1 41  1  0
  1 42  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 39 83  1  0
  9 51  1  0
 21 59  1  0
M  END


  Mrv1652306192118363D          

 83 86  0  0  0  0            999 V2000
   -1.7913   -0.9346   -6.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -2.0609   -5.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0261   -2.3812   -5.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3614   -2.9899   -3.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -3.4767   -3.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -3.0124   -3.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2589   -1.8293   -2.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7864   -1.8913   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.6433   -3.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.8103   -1.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5556   -3.1190   -0.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0838   -2.6979    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -3.4809    1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -1.2070    1.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8183   -1.2068    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -0.3229    2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    1.0327    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    1.6212    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    2.8294    0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.6979   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0360    1.2560   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.7050   -0.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1489   -0.6420    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.9891    3.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4426    2.3646    3.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    3.2813    3.1455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0699    4.1345    4.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7604    3.3693    5.5122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8878    4.2616    6.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    2.0612    5.9059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2318    2.3608    6.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    1.2442    6.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    1.2317    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9977   -0.0984    4.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8926   -1.0181    3.6265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0272   -1.8748    3.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -3.3005   -5.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -3.4854   -6.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -4.2126   -4.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -0.7303   -6.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.0097   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.1930   -7.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -1.7185   -4.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.4620   -5.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -3.0839   -5.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -3.9783   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -2.9942   -4.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.9350   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.0862   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -2.6799   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    0.1354   -2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -1.6892   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -3.8882   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.5073   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -1.6163    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.2035    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.8336   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.6852   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    2.2302   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -0.0901   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.6329    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -0.1223    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    3.0723    4.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    1.4902    3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    2.8483    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    3.0175    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    3.9349    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    5.0111    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    4.5515    4.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    3.1273    5.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.8840    7.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    2.7425    7.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    3.1216    6.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.4627    6.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.9287    6.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    0.3485    7.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.8284    7.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    0.9584    4.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.6414    5.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    0.0641    5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.6210    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -2.7600    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -3.9801   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  0  0  0  0
 35 36  1  0  0  0  0
 24 33  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 22 23  1  1  0  0  0
 10 22  1  0  0  0  0
 24 25  1  1  0  0  0
 17 16  2  0  0  0  0
 30 31  1  1  0  0  0
 22 14  1  0  0  0  0
 30 32  1  0  0  0  0
 24 17  1  0  0  0  0
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 14 15  1  6  0  0  0
 34 35  1  0  0  0  0
 12 13  2  0  0  0  0
 35 16  1  0  0  0  0
  7  6  1  0  0  0  0
 27 28  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
 14 12  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 27 26  1  0  0  0  0
  4  5  2  0  0  0  0
 28 30  1  0  0  0  0
  2 37  1  0  0  0  0
 30 33  1  0  0  0  0
 37 38  2  0  0  0  0
 24 26  1  0  0  0  0
 37 39  1  0  0  0  0
 16 14  1  0  0  0  0
  7  9  1  6  0  0  0
 28 29  1  0  0  0  0
 20 21  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 10 52  1  6  0  0  0
 20 58  1  6  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  1  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 29 71  1  0  0  0  0
 36 82  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  2 43  1  1  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 39 83  1  0  0  0  0
  9 51  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024139

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O9/c1-14(25(37)38)10-15(31)13-28(5,39)18-12-20(34)30(7)21-16(32)11-17-26(2,3)19(33)8-9-27(17,4)22(21)23(35)24(36)29(18,30)6/h14,16-19,24,32-33,36,39H,8-13H2,1-7H3,(H,37,38)/t14-,16+,17+,18-,19+,24-,27+,28-,29+,30+/m1/s1

> <INCHI_KEY>
HHCQRNABFNZPFW-TXRPLASMSA-N

> <FORMULA>
C30H44O9

> <MOLECULAR_WEIGHT>
548.673

> <EXACT_MASS>
548.298532997

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.85119776118616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.4289236786666675

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.87955965496121

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.071119790057456

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070109059876006

> <JCHEM_POLAR_SURFACE_AREA>
169.42999999999998

> <JCHEM_REFRACTIVITY>
141.79560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -1.7913   -0.9346   -6.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -2.0609   -5.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0261   -2.3812   -5.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -2.9899   -3.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -3.4767   -3.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -3.0124   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -1.8293   -2.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7864   -1.8913   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.6433   -3.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.8103   -1.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5556   -3.1190   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -2.6979    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -3.4809    1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -1.2070    1.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8183   -1.2068    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0174    2.0612    5.9059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2318    2.3608    6.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    1.2442    6.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    1.2317    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9977   -0.0984    4.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -1.0181    3.6265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0272   -1.8748    3.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -3.3005   -5.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -3.4854   -6.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -4.2126   -4.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -0.7303   -6.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.0097   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.1930   -7.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -1.7185   -4.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.4620   -5.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -3.0839   -5.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -3.9783   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -2.9942   -4.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.9350   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.0862   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -2.6799   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    0.1354   -2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -1.6892   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -3.8882   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.5073   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -1.6163    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.2035    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.8336   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.6852   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    2.2302   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -0.0901   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.6329    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -0.1223    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    3.0723    4.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    1.4902    3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    2.8483    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    3.0175    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    3.9349    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    5.0111    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    4.5515    4.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    3.1273    5.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.8840    7.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    2.7425    7.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    3.1216    6.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    1.4627    6.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.9287    6.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    0.3485    7.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.8284    7.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    0.9584    4.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.6414    5.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    0.0641    5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.6210    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -2.7600    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -3.9801   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0
 18 19  2  0
 20 18  1  0
 35 36  1  0
 24 33  1  0
 10  7  1  0
 11 10  1  0
 22 23  1  1
 10 22  1  0
 24 25  1  1
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 24 17  1  0
 33 78  1  6
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 14 12  1  0
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 12 11  1  0
  2  1  1  0
 17 18  1  0
  7  8  1  0
 27 26  1  0
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 28 30  1  0
  2 37  1  0
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 34 80  1  0
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 15 55  1  0
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  6 46  1  0
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  3 44  1  0
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  2 43  1  1
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  1 41  1  0
  1 42  1  0
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 39 83  1  0
  9 51  1  0
 21 59  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.791  -0.935  -6.198  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.525  -2.061  -5.197  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.026  -2.381  -5.142  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.361  -2.990  -3.805  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.493  -3.477  -3.056  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.833  -3.012  -3.440  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.259  -1.829  -2.536  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.786  -1.891  -2.413  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.944  -0.643  -3.272  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.464  -1.810  -1.192  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.556  -3.119  -0.372  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.084  -2.698   1.010  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.966  -3.481   1.946  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.710  -1.207   1.054  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.818  -1.207   0.758  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.885  -0.323   2.284  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.963   1.033   2.160  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.144   1.621   0.767  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.297   2.829   0.580  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.185   0.698  -0.469  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.036   1.256  -1.474  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.659  -0.705  -0.094  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.149  -0.642   0.384  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.962   1.989   3.388  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.443   2.365   3.621  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.133   3.281   3.146  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.070   4.135   4.393  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.760   3.369   5.512  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.888   4.262   6.617  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.017   2.061   5.906  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.232   2.361   6.760  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.973   1.244   6.824  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.277   1.232   4.598  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.998  -0.098   4.844  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.893  -1.018   3.627  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.027  -1.875   3.681  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.312  -3.301  -5.595  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.804  -3.485  -6.698  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.423  -4.213  -4.603  0.00  0.00           O+0
HETATM   40  H   UNK     0      -2.865  -0.730  -6.280  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.296  -0.010  -5.884  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.425  -1.193  -7.199  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.904  -1.718  -4.226  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.555  -1.462  -5.269  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.265  -3.084  -5.931  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.056  -3.978  -2.972  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.389  -2.994  -4.387  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.214  -0.935  -2.107  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.245  -2.086  -3.391  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.120  -2.680  -1.734  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.218   0.135  -2.735  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.422  -1.689  -1.511  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.887  -3.888  -0.765  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.573  -3.507  -0.295  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.371  -1.616   1.614  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.217  -0.204   0.577  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.096  -1.834  -0.095  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.178   0.685  -0.899  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.949   2.230  -1.371  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.776  -0.090  -0.319  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.591  -1.633   0.521  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.273  -0.122   1.338  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.582   3.072   4.436  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.068   1.490   3.827  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.871   2.848   2.734  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.849   3.018   2.731  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.617   3.935   2.414  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.678   5.011   4.133  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.882   4.551   4.741  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.777   3.127   5.175  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.531   3.884   7.240  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.949   2.743   7.749  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.876   3.122   6.320  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.832   1.463   6.934  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.871   0.929   6.282  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.490   0.349   7.226  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.302   1.828   7.690  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.729   0.958   4.231  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.571  -0.641   5.694  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.046   0.064   5.120  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.019  -1.621   3.729  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.722  -2.760   3.387  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.921  -3.980  -3.785  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1   37   43                                             
CONECT    3    4    2   44   45                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   46   47                                             
CONECT    7   10    6    8    9                                             
CONECT    8    7   48   49   50                                             
CONECT    9    7   51                                                       
CONECT   10    7   11   22   52                                             
CONECT   11   10   12   53   54                                             
CONECT   12   13   14   11                                                  
CONECT   13   12                                                            
CONECT   14   22   15   12   16                                             
CONECT   15   14   55   56   57                                             
CONECT   16   17   35   14                                                  
CONECT   17   16   24   18                                                  
CONECT   18   19   20   17                                                  
CONECT   19   18                                                            
CONECT   20   22   18   21   58                                             
CONECT   21   20   59                                                       
CONECT   22   20   23   10   14                                             
CONECT   23   22   60   61   62                                             
CONECT   24   33   25   17   26                                             
CONECT   25   24   63   64   65                                             
CONECT   26   27   24   66   67                                             
CONECT   27   28   26   68   69                                             
CONECT   28   27   30   29   70                                             
CONECT   29   28   71                                                       
CONECT   30   31   32   28   33                                             
CONECT   31   30   72   73   74                                             
CONECT   32   30   75   76   77                                             
CONECT   33   24   78   34   30                                             
CONECT   34   33   35   79   80                                             
CONECT   35   36   34   16   81                                             
CONECT   36   35   82                                                       
CONECT   37    2   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   83                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   39                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₉

Average Mass

548.6730 Da

Monoisotopic Mass

548.29853 Da

IUPAC Name

(2R,6R)-6-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14S,15R,16S)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid

Traditional Name

(2R,6R)-6-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14S,15R,16S)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H44O9/c1-14(25(37)38)10-15(31)13-28(5,39)18-12-20(34)30(7)21-16(32)11-17-26(2,3)19(33)8-9-27(17,4)22(21)23(35)24(36)29(18,30)6/h14,16-19,24,32-33,36,39H,8-13H2,1-7H3,(H,37,38)/t14-,16+,17+,18-,19+,24-,27+,28-,29+,30+/m1/s1

InChI Key

HHCQRNABFNZPFW-TXRPLASMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma lucidum	JEOL database	Ma, J., et al, J. Nat. Prod. 65, 72 (2002)

Chemical Taxonomy

Classification

Not classified

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
logP	1.99	ALOGPS
logP	1.43	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.8 m³·mol⁻¹	ChemAxon
Polarizability	58.85 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	Yes	ChemAxon

External Links

Not Available

References

General References

Ma, J., et al. (2002). Ma, J., et al, J. Nat. Prod. 65, 72 (2002). J. Nat. Prod..

Showing NP-Card for 20-hydroxyl-ganoderic acid G (NP0024139)

MOL for NP0024139 (20-hydroxyl-ganoderic acid G)

3D MOL for NP0024139 (20-hydroxyl-ganoderic acid G)

3D SDF for NP0024139 (20-hydroxyl-ganoderic acid G)

3D-SDF for NP0024139 (20-hydroxyl-ganoderic acid G)

PDB for NP0024139 (20-hydroxyl-ganoderic acid G)

3D PDB for NP0024139 (20-hydroxyl-ganoderic acid G)

SMILES for NP0024139 (20-hydroxyl-ganoderic acid G)

INCHI for NP0024139 (20-hydroxyl-ganoderic acid G)

Structure for NP0024139 (20-hydroxyl-ganoderic acid G)

3D Structure for NP0024139 (20-hydroxyl-ganoderic acid G)