NP-MRD: Showing NP-Card for Penicisteroid E (NP0019398)

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Record Information

Version

2.0

Created at

2021-01-06 04:55:19 UTC

Updated at

2021-07-15 17:30:52 UTC

NP-MRD ID

NP0019398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penicisteroid E

Provided By

NPAtlas

Description

Penicisteroid E is found in Penicillium and Penicillium granulatum. Based on a literature review very few articles have been published on Penicisteroid e.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107473D          

 83 86  0  0  0  0            999 V2000
    3.1161   -4.7423    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -4.1565    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -4.8812    1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.8220    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -2.3564    0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1042   -1.1974    1.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8758   -0.8698    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8174    0.2305    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8276    0.0582   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1845   -0.0930   -1.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0023    1.1060   -2.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.8567   -2.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0269   -0.6142   -0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5730    0.7796   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -1.6983   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4564   -1.3717   -0.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2080   -2.7158   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.5432    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    0.5950   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    1.3896    0.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7701    2.7810    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    1.5643    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0679    2.2749   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    0.2363    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    1.1413   -0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4039    2.4624   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    0.7010   -1.4748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1431    0.1818   -0.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7553    1.2853    0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5878    2.1022   -0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    2.0888    0.9160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3890    1.3225    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.8291    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.0432    1.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7069    0.4376    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -5.4362    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -4.0049    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -5.3825    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -3.1071    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -1.6371    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.4224    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -1.7991    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    1.2555    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.8942   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.6647   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.9732   -3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -1.9559   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.6793   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.8478   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.4650   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.1127    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -2.4759   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.9738   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -2.8143   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.7375   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.5452   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.8485    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    0.9539   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.9874    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    2.9888   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    3.5486    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    2.8667    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.1834    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    1.6324   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.4439   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    3.2584   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.3092   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -0.0024    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -0.5436    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.6522   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    3.2642   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    2.6606   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.5314   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -0.1645   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -0.3353   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655   -0.5250    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.8857    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296    1.7615   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    2.2275    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    3.1061    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.0193    2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.0596    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.3816    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15  5  1  0  0  0  0
 32 25  1  0  0  0  0
 13  7  1  0  0  0  0
 34  8  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  6  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  6  0  0  0
  8 43  1  1  0  0  0
  9 44  1  1  0  0  0
 10 45  1  6  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  6  0  0  0
 16 53  1  6  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
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 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
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 31 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  1  0  0  0
 35 83  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    3.1161   -4.7423    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -4.1565    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -4.8812    1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.8220    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -2.3564    0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1042   -1.1974    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -0.8698    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8174    0.2305    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8276    0.0582   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1845   -0.0930   -1.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0023    1.1060   -2.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.8567   -2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -0.6142   -0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5730    0.7796   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -1.6983   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4564   -1.3717   -0.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2080   -2.7158   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.5432    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    0.5950   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    1.3896    0.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7701    2.7810    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    1.5643    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0679    2.2749   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    0.2363    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    1.1413   -0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0480    0.7010   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    0.1818   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553    1.2853    0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5878    2.1022   -0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    2.0888    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    1.3225    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.8291    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.0432    1.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6938   -5.3825    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7362    0.9539   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.9874    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    2.9888   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    3.5486    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    2.8667    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.1834    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    1.6324   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.4439   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    3.2584   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.3092   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -0.0024    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -0.5436    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.6522   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    3.2642   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    2.6606   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.5314   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -0.1645   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -0.3353   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655   -0.5250    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.8857    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296    1.7615   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    2.2275    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    3.1061    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.0193    2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.0596    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.3816    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 15  5  1  0
 32 25  1  0
 13  7  1  0
 34  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  1
  9 44  1  1
 10 45  1  6
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  6
 16 53  1  6
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  1
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  1
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
M  END


  Mrv1652307042107473D          

 83 86  0  0  0  0            999 V2000
    3.1161   -4.7423    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -4.1565    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -4.8812    1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.8220    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -2.3564    0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1042   -1.1974    1.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8758   -0.8698    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8174    0.2305    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8276    0.0582   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1845   -0.0930   -1.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0023    1.1060   -2.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.8567   -2.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0269   -0.6142   -0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5730    0.7796   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -1.6983   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4564   -1.3717   -0.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2080   -2.7158   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.5432    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    0.5950   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    1.3896    0.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7701    2.7810    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    1.5643    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0679    2.2749   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    0.2363    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    1.1413   -0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4039    2.4624   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    0.7010   -1.4748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1431    0.1818   -0.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7553    1.2853    0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5878    2.1022   -0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    2.0888    0.9160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3890    1.3225    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.8291    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.0432    1.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7069    0.4376    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -5.4362    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -4.0049    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -5.3825    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -3.1071    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -1.6371    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.4224    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -1.7991    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    1.2555    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.8942   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.6647   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.9732   -3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -1.9559   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.6793   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.8478   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.4650   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.1127    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -2.4759   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.9738   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -2.8143   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.7375   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.5452   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.8485    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    0.9539   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.9874    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    2.9888   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    3.5486    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    2.8667    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.1834    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    1.6324   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.4439   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    3.2584   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.3092   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -0.0024    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -0.5436    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.6522   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    3.2642   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    2.6606   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.5314   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -0.1645   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -0.3353   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655   -0.5250    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.8857    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296    1.7615   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    2.2275    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    3.1061    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.0193    2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.0596    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.3816    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15  5  1  0  0  0  0
 32 25  1  0  0  0  0
 13  7  1  0  0  0  0
 34  8  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  6  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  6  0  0  0
  8 43  1  1  0  0  0
  9 44  1  1  0  0  0
 10 45  1  6  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  6  0  0  0
 16 53  1  6  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  1  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  1  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  1  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  1  0  0  0
 35 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-16(2)17(3)8-9-18(4)27-25(35-19(5)31)14-22-26-23(33)13-20-12-21(32)10-11-29(20,6)28(26)24(34)15-30(22,27)7/h8-9,13,16-18,21-28,32-34H,10-12,14-15H2,1-7H3/b9-8+/t17-,18+,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
ZIZQHLXOPLXRBJ-AGBLWHONSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.229117372180305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9R,10S,11S,13S,14R,15S,17S)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,9,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl acetate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.708724949666668

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.05828531394901

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.383226655728823

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972676115994656

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
140.0567

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9R,10S,11S,13S,14R,15S,17S)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,9,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    3.1161   -4.7423    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -4.1565    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -4.8812    1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.8220    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -2.3564    0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1042   -1.1974    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -0.8698    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8174    0.2305    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8276    0.0582   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1845   -0.0930   -1.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0023    1.1060   -2.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.8567   -2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -0.6142   -0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5730    0.7796   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -1.6983   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4564   -1.3717   -0.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2080   -2.7158   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.5432    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    0.5950   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    1.3896    0.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7701    2.7810    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    1.5643    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0679    2.2749   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    0.2363    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    1.1413   -0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4039    2.4624   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    0.7010   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    0.1818   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553    1.2853    0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5878    2.1022   -0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    2.0888    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    1.3225    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.8291    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.0432    1.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7069    0.4376    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -5.4362    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -4.0049    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -5.3825    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -3.1071    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -1.6371    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.4224    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -1.7991    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    1.2555    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.8942   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.6647   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.9732   -3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -1.9559   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.6793   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.8478   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.4650   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.1127    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -2.4759   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.9738   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -2.8143   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.7375   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.5452   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.8485    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    0.9539   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.9874    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    2.9888   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    3.5486    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    2.8667    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.1834    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    1.6324   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.4439   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    3.2584   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.3092   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -0.0024    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -0.5436    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.6522   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    3.2642   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    2.6606   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.5314   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -0.1645   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -0.3353   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655   -0.5250    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.8857    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296    1.7615   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    2.2275    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    3.1061    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.0193    2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.0596    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.3816    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 15  5  1  0
 32 25  1  0
 13  7  1  0
 34  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  1
  9 44  1  1
 10 45  1  6
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  6
 16 53  1  6
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  1
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  1
 23 64  1  0
 23 65  1  0
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 24 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       3.116  -4.742   2.410  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.949  -4.157   1.700  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.961  -4.881   1.475  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.922  -2.822   1.278  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.802  -2.356   0.627  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.104  -1.197   1.374  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.876  -0.870   0.326  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.817   0.231   0.477  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.828   0.058  -0.675  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.184  -0.093  -1.999  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.002   1.106  -2.686  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.917  -0.857  -2.063  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.027  -0.614  -0.894  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.573   0.780  -0.906  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.026  -1.698  -0.715  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.456  -1.372  -0.986  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.208  -2.716  -0.960  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.125  -0.543   0.039  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.721   0.595  -0.274  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.380   1.390   0.799  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.770   2.781   0.759  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.866   1.564   0.516  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.068   2.275  -0.782  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.595   0.236   0.562  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.868   1.141  -0.638  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.404   2.462  -1.130  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.048   0.701  -1.475  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.143   0.182  -0.553  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.755   1.285   0.261  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.588   2.102  -0.507  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.648   2.089   0.916  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.389   1.323   0.759  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.794   0.829   1.812  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.559   0.043   1.783  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.707   0.438   2.812  0.00  0.00           O+0
HETATM   36  H   UNK     0       2.689  -5.436   3.184  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.718  -4.005   2.944  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.694  -5.383   1.720  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.005  -3.107   0.492  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.298  -1.637   2.292  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.817  -0.422   1.642  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.438  -1.799   0.087  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.398   1.256   0.483  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.347  -0.894  -0.436  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.912  -0.665  -2.657  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.057   0.973  -3.669  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.160  -1.956  -2.028  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.433  -0.679  -3.030  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.286   0.848  -1.737  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.260   1.465  -1.178  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.921   1.113   0.066  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.765  -2.476  -1.508  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.564  -0.974  -1.989  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.830  -2.814  -0.057  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.942  -2.737  -1.818  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.523  -3.545  -1.137  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.144  -0.849   1.075  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.736   0.954  -1.296  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.199   0.987   1.797  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.470   2.989  -0.287  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.561   3.549   0.998  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.921   2.867   1.478  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.289   2.183   1.333  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.700   1.632  -1.432  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.128   2.444  -1.343  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.543   3.258  -0.626  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.527   0.309  -0.061  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.921  -0.002   1.595  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.922  -0.544   0.197  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.688   2.652  -2.207  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.914   3.264  -0.561  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.318   2.661  -0.973  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.435   1.531  -2.107  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.782  -0.165  -2.116  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.937  -0.335  -1.106  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.665  -0.525   0.160  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.391   0.886   1.076  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.530   1.762  -0.454  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.869   2.228   1.998  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.621   3.106   0.474  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.258   1.019   2.797  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.778  -1.060   1.852  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.462   1.382   2.628  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    8   13   42                                             
CONECT    8    7    9   34   43                                             
CONECT    9    8   10   25   44                                             
CONECT   10    9   11   12   45                                             
CONECT   11   10   46                                                       
CONECT   12   10   13   47   48                                             
CONECT   13   12   14   15    7                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13   16    5   52                                             
CONECT   16   15   17   18   53                                             
CONECT   17   16   54   55   56                                             
CONECT   18   16   19   57                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   21   22   59                                             
CONECT   21   20   60   61   62                                             
CONECT   22   20   23   24   63                                             
CONECT   23   22   64   65   66                                             
CONECT   24   22   67   68   69                                             
CONECT   25    9   26   27   32                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   28   73   74                                             
CONECT   28   27   29   75   76                                             
CONECT   29   28   30   31   77                                             
CONECT   30   29   78                                                       
CONECT   31   29   32   79   80                                             
CONECT   32   31   33   25                                                  
CONECT   33   32   34   81                                                  
CONECT   34   33   35    8   82                                             
CONECT   35   34   83                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
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
    3.1161   -4.7423    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -4.1565    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -4.8812    1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.8220    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -2.3564    0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1042   -1.1974    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -0.8698    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8174    0.2305    0.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8276    0.0582   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1845   -0.0930   -1.9989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0023    1.1060   -2.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.8567   -2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -0.6142   -0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5730    0.7796   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -1.6983   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4564   -1.3717   -0.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2080   -2.7158   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.5432    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    0.5950   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    1.3896    0.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7701    2.7810    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    1.5643    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0679    2.2749   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    0.2363    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    1.1413   -0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4039    2.4624   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    0.7010   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    0.1818   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553    1.2853    0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5878    2.1022   -0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476    2.0888    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    1.3225    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.8291    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.0432    1.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7069    0.4376    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -5.4362    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -4.0049    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -5.3825    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -3.1071    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -1.6371    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.4224    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3976    1.2555    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.8942   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.6647   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1598   -1.9559   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.6793   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.8478   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.4650   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.1127    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -2.4759   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.9738   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -2.8143   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.7375   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.5452   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.8485    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    0.9539   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.9874    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    2.9888   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    3.5486    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    2.8667    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.1834    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    1.6324   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.4439   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    3.2584   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.3092   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -0.0024    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -0.5436    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.6522   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    3.2642   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    2.6606   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    1.5314   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -0.1645   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -0.3353   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655   -0.5250    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.8857    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296    1.7615   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    2.2275    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    3.1061    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.0193    2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -1.0596    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.3816    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 15  5  1  0
 32 25  1  0
 13  7  1  0
 34  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  1
  9 44  1  1
 10 45  1  6
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
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 15 52  1  6
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 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(1S,2R,5S,9R,10S,11S,13S,14R,15S,17S)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,9,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl acetate

Traditional Name

(1S,2R,5S,9R,10S,11S,13S,14R,15S,17S)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,9,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C30H48O5/c1-16(2)17(3)8-9-18(4)27-25(35-19(5)31)14-22-26-23(33)13-20-12-21(32)10-11-29(20,6)28(26)24(34)15-30(22,27)7/h8-9,13,16-18,21-28,32-34H,10-12,14-15H2,1-7H3/b9-8+/t17-,18+,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m0/s1

InChI Key

ZIZQHLXOPLXRBJ-AGBLWHONSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Penicillium	NPAtlas	30893778
Penicillium granulatum	LOTUS Database	35616633

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	3.44	ALOGPS
logP	3.71	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.38	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.06 m³·mol⁻¹	ChemAxon
Polarizability	58.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026466

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26340174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54587749

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Penicisteroid E (NP0019398)

MOL for NP0019398 (Penicisteroid E)

3D MOL for NP0019398 (Penicisteroid E)

3D SDF for NP0019398 (Penicisteroid E)

3D-SDF for NP0019398 (Penicisteroid E)

PDB for NP0019398 (Penicisteroid E)

3D PDB for NP0019398 (Penicisteroid E)

SMILES for NP0019398 (Penicisteroid E)

INCHI for NP0019398 (Penicisteroid E)

Structure for NP0019398 (Penicisteroid E)

3D Structure for NP0019398 (Penicisteroid E)