NP-MRD: Showing NP-Card for shimalactone A (NP0028545)

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Record Information

Version

2.0

Created at

2021-06-19 20:24:23 UTC

Updated at

2021-06-29 23:55:24 UTC

NP-MRD ID

NP0028545

Secondary Accession Numbers

None

Natural Product Identification

Common Name

shimalactone A

Provided By

JEOL Database JEOL Logo

Description

shimalactone A is found in Aspergillus stellatus and Emericella variecolor GF10. shimalactone A was first documented in 2005 (Wei, H., et al.). Based on a literature review very few articles have been published on (1S,4S,6R,7S)-7-[(1E)-2-[(1S,6R,7R,8R)-8-[(1R,2E)-1-hydroxy-2-methylbut-2-en-1-yl]-2,4,6,8-tetramethylbicyclo[4.2.0]Octa-2,4-dien-7-yl]prop-1-en-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]Heptane-3,5-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122243D          

 73 76  0  0  0  0            999 V2000
   -1.6556   -1.7975    3.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -0.5535    2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.6945    2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.9961    3.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    1.8519    1.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625    2.9455    2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    2.3181    0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3839    2.9200    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    3.2584   -0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4466    4.7140   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    5.6367    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    5.1404   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    4.2579   -2.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    4.8767   -3.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    2.9570   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    2.3815   -1.6159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8618    2.0032   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.2561   -0.6701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714    0.2724   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -1.1397   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864    0.6640   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -0.1652   -1.8286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4917   -0.2628   -3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.5163   -1.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0477   -1.9088   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7390   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.6649   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.3740   -1.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2998    1.7627   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.1147    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.8098    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -1.1707    0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5432   -2.1986    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -1.6486    3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -2.1799    3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -2.5648    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -0.7172    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    0.5015    4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    0.6584    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    2.0645    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    1.5440    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    2.5740    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    3.6853    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    3.4038   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    2.1602    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    3.1661    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    5.5324    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    5.4098    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    6.6858    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    6.1992   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.2969   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    4.1449   -4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    5.6783   -4.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    2.3040   -3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    2.8741   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    1.2348   -3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    1.6061   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.6369   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.1450   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.6880   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -1.6842   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.7283   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -0.7953   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.7948   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    0.7336   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.3138   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.5336   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.9687   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.8837   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -0.9397    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -1.8873    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -3.1718    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -2.3224    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 28 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 24  1  0  0  0  0
 24 22  1  0  0  0  0
 13 14  1  0  0  0  0
  7  5  1  0  0  0  0
 16 15  1  0  0  0  0
  9 46  1  1  0  0  0
 10 11  1  0  0  0  0
 16 17  1  6  0  0  0
 16  9  1  0  0  0  0
 18 58  1  1  0  0  0
  7  8  1  1  0  0  0
  5  6  1  0  0  0  0
  5  3  1  0  0  0  0
 18 19  1  0  0  0  0
  3  2  2  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  1  0  0  0  0
 13 15  2  0  0  0  0
  5 41  1  6  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 12 10  2  0  0  0  0
 24 25  1  0  0  0  0
 22 21  1  1  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 22 28  1  0  0  0  0
 30 31  2  0  0  0  0
  9  7  1  0  0  0  0
 26 27  2  0  0  0  0
  7 18  1  0  0  0  0
 32 33  1  0  0  0  0
 18 16  1  0  0  0  0
 28 29  1  1  0  0  0
 12 50  1  0  0  0  0
 15 54  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 32 70  1  1  0  0  0
 24 66  1  1  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
  6 42  1  0  0  0  0
  2 37  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -1.6556   -1.7975    3.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -0.5535    2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.6945    2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.9961    3.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    1.8519    1.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625    2.9455    2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    2.3181    0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3839    2.9200    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    3.2584   -0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4466    4.7140   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    5.6367    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    5.1404   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    4.2579   -2.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    4.8767   -3.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    2.9570   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    2.3815   -1.6159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8618    2.0032   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.2561   -0.6701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714    0.2724   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -1.1397   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864    0.6640   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -0.1652   -1.8286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4917   -0.2628   -3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.5163   -1.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0477   -1.9088   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7390   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.6649   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.3740   -1.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2998    1.7627   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8236   -1.1707    0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5432   -2.1986    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -1.6486    3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5569   -2.5648    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5051    0.5015    4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    0.6584    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    2.0645    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    1.5440    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    2.5740    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    3.6853    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    3.4038   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    2.1602    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    3.1661    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    5.5324    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    5.4098    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    6.6858    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    6.1992   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.2969   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5138   -1.1450   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.6880   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -1.6842   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6001   -0.7953   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.7948   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    0.7336   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.3138   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.5336   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.9687   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.8837   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -0.9397    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -1.8873    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -3.1718    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -2.3224    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 28 30  1  0
 30 32  1  0
 32 24  1  0
 24 22  1  0
 13 14  1  0
  7  5  1  0
 16 15  1  0
  9 46  1  1
 10 11  1  0
 16 17  1  6
 16  9  1  0
 18 58  1  1
  7  8  1  1
  5  6  1  0
  5  3  1  0
 18 19  1  0
  3  2  2  0
 13 12  1  0
  2  1  1  0
 19 20  1  0
  3  4  1  0
 13 15  2  0
  5 41  1  6
 19 21  2  0
 22 23  1  0
 12 10  2  0
 24 25  1  0
 22 21  1  1
 28 26  1  0
 26 25  1  0
 22 28  1  0
 30 31  2  0
  9  7  1  0
 26 27  2  0
  7 18  1  0
 32 33  1  0
 18 16  1  0
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 15 54  1  0
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 20 59  1  0
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 23 63  1  0
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 23 65  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
M  END


  Mrv1652306192122243D          

 73 76  0  0  0  0            999 V2000
   -1.6556   -1.7975    3.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -0.5535    2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.6945    2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.9961    3.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    1.8519    1.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625    2.9455    2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    2.3181    0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3839    2.9200    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    3.2584   -0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4466    4.7140   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    5.6367    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4708   -1.1397   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5029   -0.1652   -1.8286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4917   -0.2628   -3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.5163   -1.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0477   -1.9088   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7390   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.6649   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.3740   -1.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2998    1.7627   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.1147    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.8098    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -1.1707    0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5432   -2.1986    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -1.6486    3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5138   -1.1450   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.6880   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -1.6842   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6001   -0.7953   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5424   -1.8873    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -3.1718    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -2.3224    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 24  1  0  0  0  0
 24 22  1  0  0  0  0
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 16 15  1  0  0  0  0
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 10 11  1  0  0  0  0
 16 17  1  6  0  0  0
 16  9  1  0  0  0  0
 18 58  1  1  0  0  0
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 18 19  1  0  0  0  0
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 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028545

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20-,21+,22+,24-,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
BNFUGVFXZSYVMT-HEGJJMKQSA-N

> <FORMULA>
C29H40O4

> <MOLECULAR_WEIGHT>
452.635

> <EXACT_MASS>
452.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.40108997809422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,6R,7S)-7-[(1E)-2-[(1S,6R,7R,8R)-8-[(1R,2E)-1-hydroxy-2-methylbut-2-en-1-yl]-2,4,6,8-tetramethylbicyclo[4.2.0]octa-2,4-dien-7-yl]prop-1-en-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
5.326630449333335

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.73437980274227

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5105369222193109

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
133.81169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6R,7S)-7-[(1E)-2-[(1S,6R,7R,8R)-8-[(1R,2E)-1-hydroxy-2-methylbut-2-en-1-yl]-2,4,6,8-tetramethylbicyclo[4.2.0]octa-2,4-dien-7-yl]prop-1-en-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -1.6556   -1.7975    3.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -0.5535    2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4749    0.9961    3.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    1.8519    1.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625    2.9455    2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    2.3181    0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3839    2.9200    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    3.2584   -0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4917   -0.2628   -3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.5163   -1.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0040    4.1449   -4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    5.6783   -4.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    2.3040   -3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    2.8741   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    1.2348   -3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    1.6061   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.6369   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.1450   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.6880   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -1.6842   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.7283   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -0.7953   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.7948   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    0.7336   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.3138   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.5336   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.9687   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.8837   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -0.9397    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -1.8873    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -3.1718    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -2.3224    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 28 30  1  0
 30 32  1  0
 32 24  1  0
 24 22  1  0
 13 14  1  0
  7  5  1  0
 16 15  1  0
  9 46  1  1
 10 11  1  0
 16 17  1  6
 16  9  1  0
 18 58  1  1
  7  8  1  1
  5  6  1  0
  5  3  1  0
 18 19  1  0
  3  2  2  0
 13 12  1  0
  2  1  1  0
 19 20  1  0
  3  4  1  0
 13 15  2  0
  5 41  1  6
 19 21  2  0
 22 23  1  0
 12 10  2  0
 24 25  1  0
 22 21  1  1
 28 26  1  0
 26 25  1  0
 22 28  1  0
 30 31  2  0
  9  7  1  0
 26 27  2  0
  7 18  1  0
 32 33  1  0
 18 16  1  0
 28 29  1  1
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 15 54  1  0
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 23 63  1  0
 23 64  1  0
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 33 71  1  0
 33 72  1  0
 33 73  1  0
 29 67  1  0
 29 68  1  0
 29 69  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      -1.656  -1.798   3.026  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.232  -0.554   2.425  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.719   0.695   2.486  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.475   0.996   3.285  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.443   1.852   1.811  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.563   2.946   2.717  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.776   2.318   0.480  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.384   2.920   0.716  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.773   3.258  -0.330  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.447   4.714  -0.466  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.929   5.637   0.611  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.767   5.140  -1.545  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.267   4.258  -2.583  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.350   4.877  -3.598  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.598   2.957  -2.622  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.549   2.381  -1.616  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.862   2.003  -2.317  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.025   1.256  -0.670  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.971   0.272  -1.136  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.471  -1.140  -1.313  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.286   0.664  -1.420  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.503  -0.165  -1.829  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.492  -0.263  -3.367  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.734  -1.516  -1.110  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.048  -1.909  -1.565  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.774  -0.739  -1.671  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.932  -0.665  -2.033  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.841   0.374  -1.246  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.300   1.763  -1.616  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.617   0.115   0.241  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.019   0.810   1.161  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.824  -1.171   0.399  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.543  -2.199   1.249  0.00  0.00           C+0
HETATM   34  H   UNK     0      -0.667  -1.649   3.467  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.325  -2.180   3.802  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.557  -2.565   2.252  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.157  -0.717   1.873  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.505   0.501   4.262  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.418   0.658   2.751  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.363   2.064   3.490  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.477   1.544   1.603  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.855   2.574   3.567  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.409   3.685   1.500  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.029   3.404  -0.171  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.339   2.160   1.021  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.810   3.166   0.030  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.010   5.532   0.748  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.435   5.410   1.560  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.725   6.686   0.372  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.540   6.199  -1.652  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.536   5.297  -3.109  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.004   4.145  -4.336  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.862   5.678  -4.141  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.225   2.304  -3.405  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.315   2.874  -2.804  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.692   1.235  -3.080  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.599   1.606  -1.610  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.890   0.637  -0.373  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.514  -1.145  -1.649  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.413  -1.688  -0.369  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.915  -1.684  -2.079  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.501   1.728  -1.381  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.600  -0.795  -3.717  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.354  -0.795  -3.779  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.480   0.734  -3.824  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.025  -2.314  -1.337  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.625   2.534  -1.231  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.290   1.969  -1.194  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.381   1.884  -2.701  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.838  -0.940   0.812  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.542  -1.887   2.299  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.047  -3.172   1.182  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.591  -2.322   0.955  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1   37                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   38   39   40                                             
CONECT    5    7    6    3   41                                             
CONECT    6    5   42                                                       
CONECT    7    5    8    9   18                                             
CONECT    8    7   43   44   45                                             
CONECT    9   10   46   16    7                                             
CONECT   10    9   11   12                                                  
CONECT   11   10   47   48   49                                             
CONECT   12   13   10   50                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   51   52   53                                             
CONECT   15   16   13   54                                                  
CONECT   16   15   17    9   18                                             
CONECT   17   16   55   56   57                                             
CONECT   18   58   19    7   16                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   59   60   61                                             
CONECT   21   19   22   62                                                  
CONECT   22   24   23   21   28                                             
CONECT   23   22   63   64   65                                             
CONECT   24   32   22   25   66                                             
CONECT   25   24   26                                                       
CONECT   26   28   25   27                                                  
CONECT   27   26                                                            
CONECT   28   30   26   22   29                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33   70                                             
CONECT   33   32   71   72   73                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
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   -2.2322   -0.5535    2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.6945    2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.9961    3.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    1.8519    1.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625    2.9455    2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    2.3181    0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3839    2.9200    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    3.2584   -0.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4466    4.7140   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    5.6367    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    5.1404   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    4.2579   -2.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    4.8767   -3.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    2.9570   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    2.3815   -1.6159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8618    2.0032   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.2561   -0.6701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714    0.2724   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -1.1397   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864    0.6640   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -0.1652   -1.8286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4917   -0.2628   -3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.5163   -1.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0477   -1.9088   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7390   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.6649   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.3740   -1.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2998    1.7627   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.1147    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.8098    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -1.1707    0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5432   -2.1986    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -1.6486    3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -2.1799    3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -2.5648    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -0.7172    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    0.5015    4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    0.6584    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    2.0645    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    1.5440    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    2.5740    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    3.6853    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    3.4038   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    2.1602    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    3.1661    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    5.5324    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    5.4098    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    6.6858    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    6.1992   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.2969   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    4.1449   -4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    5.6783   -4.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3150    2.8741   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    1.2348   -3.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    1.6061   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.6369   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.1450   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.6880   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -1.6842   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.7283   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -0.7953   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.7948   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    0.7336   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.3138   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.5336   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.9687   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.8837   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -0.9397    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -1.8873    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -3.1718    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -2.3224    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 28 30  1  0
 30 32  1  0
 32 24  1  0
 24 22  1  0
 13 14  1  0
  7  5  1  0
 16 15  1  0
  9 46  1  1
 10 11  1  0
 16 17  1  6
 16  9  1  0
 18 58  1  1
  7  8  1  1
  5  6  1  0
  5  3  1  0
 18 19  1  0
  3  2  2  0
 13 12  1  0
  2  1  1  0
 19 20  1  0
  3  4  1  0
 13 15  2  0
  5 41  1  6
 19 21  2  0
 22 23  1  0
 12 10  2  0
 24 25  1  0
 22 21  1  1
 28 26  1  0
 26 25  1  0
 22 28  1  0
 30 31  2  0
  9  7  1  0
 26 27  2  0
  7 18  1  0
 32 33  1  0
 18 16  1  0
 28 29  1  1
 12 50  1  0
 15 54  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 32 70  1  1
 24 66  1  1
 17 55  1  0
 17 56  1  0
 17 57  1  0
  6 42  1  0
  2 37  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₄

Average Mass

452.6350 Da

Monoisotopic Mass

452.29266 Da

IUPAC Name

(1S,4S,6R,7S)-7-[(1E)-2-[(1S,6R,7R,8R)-8-[(1R,2E)-1-hydroxy-2-methylbut-2-en-1-yl]-2,4,6,8-tetramethylbicyclo[4.2.0]octa-2,4-dien-7-yl]prop-1-en-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20-,21+,22+,24-,26+,27+,28+,29-/m0/s1

InChI Key

BNFUGVFXZSYVMT-HEGJJMKQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus stellatus	LOTUS Database	35616633
Emericella variecolor GF10	JEOL database	Wei, H., et al, Tetrahedron 61, 8054 (2005)

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	6.29	ALOGPS
logP	5.33	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	16.73	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.81 m³·mol⁻¹	ChemAxon
Polarizability	51.4 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

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

9468924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11293939

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wei, H., et al. (2005). Wei, H., et al, Tetrahedron 61, 8054 (2005). Tetrahedron.

Showing NP-Card for shimalactone A (NP0028545)

MOL for NP0028545 (shimalactone A)

3D MOL for NP0028545 (shimalactone A)

3D SDF for NP0028545 (shimalactone A)

3D-SDF for NP0028545 (shimalactone A)

PDB for NP0028545 (shimalactone A)

3D PDB for NP0028545 (shimalactone A)

SMILES for NP0028545 (shimalactone A)

INCHI for NP0028545 (shimalactone A)

Structure for NP0028545 (shimalactone A)

3D Structure for NP0028545 (shimalactone A)