NP-MRD: Showing NP-Card for (1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate (NP0306250)

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Record Information

Version

2.0

Created at

2022-09-10 22:36:33 UTC

Updated at

2022-09-10 22:36:34 UTC

NP-MRD ID

NP0306250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate

Description

Amygdaloidin G belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. (1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate is found in Euphorbia amygdaloides. Based on a literature review very few articles have been published on Amygdaloidin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112200362D          

 48 49  0  0  1  0            999 V2000
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9280   -2.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1830   -3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -2.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519   -4.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039   -3.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2296   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2459    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

 96 97  0  0  0  0  0  0  0  0999 V2000
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    5.1252   -2.2310   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1752   -0.8292   -0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.3081    0.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0120   -2.2525   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2726    0.0635   -1.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2986   -0.5093   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -1.6628   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.2005   -1.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404   -2.2269    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -1.5631    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625   -3.3175   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3073   -4.0224   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    1.3575   -1.6206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3268    1.5118   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    2.4955   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    1.9015    0.0431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2414    1.8874    1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8883    2.4866    1.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    3.4058   -0.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6453    1.9031    3.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0530   -2.5279    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0162   -3.4109   -2.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7966   -2.2343   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 69  1  6
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 16 60  1  6
 11 56  1  1
 14 57  1  0
 14 58  1  0
 14 59  1  0
 10 54  1  0
 10 55  1  0
  7 52  1  6
  8 53  1  0
  6 51  1  1
  1 49  1  0
  1 50  1  0
 45 92  1  1
 46 93  1  0
 46 94  1  0
 46 95  1  0
 48 96  1  0
 40 88  1  1
 43 89  1  0
 43 90  1  0
 43 91  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 36 81  1  0
 35 80  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
M  END


  Mrv1652309112200362D          

 48 49  0  0  1  0            999 V2000
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9280   -2.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1830   -3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -2.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519   -4.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039   -3.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2296   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2459    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@@H](C)C[C@@]2(O)[C@H]1[C@@H](OC(C)=O)C(=C)[C@H](O)[C@@H](OC(=O)C(=C)C(C)OO)[C@@H](OC(C)=O)C(C)(C)\C=C/[C@@](C)(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)26(44-21(7)35)19(5)24(37)27(47-30(39)18(4)20(6)48-43)28(45-22(8)36)32(9,10)13-14-33(11,41)31(34)40/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3/b14-13-,16-12-/t17-,20?,23+,24-,25-,26-,27+,28+,33+,34+/m0/s1

> <INCHI_KEY>
QDNYPUQBVWDXII-UYBCTSOOSA-N

> <FORMULA>
C34H48O14

> <MOLECULAR_WEIGHT>
680.744

> <EXACT_MASS>
680.304406226

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.63976909575038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3aR,5R,9S,10R,11S,13R,13aR)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H,13H,13aH-cyclopenta[12]annulen-1-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.3551986389999984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.406078875038151

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618159062120444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4778908542159046

> <JCHEM_POLAR_SURFACE_AREA>
212.42

> <JCHEM_REFRACTIVITY>
168.88450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3aR,5R,9S,10R,11S,13R,13aR)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,9H,10H,11H,13H,13aH-cyclopenta[12]annulen-1-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000  -6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.466  -4.326   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.942  -5.791   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.448  -6.111   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.478  -4.966   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.924  -7.575   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.893  -8.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.430  -7.896   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.461  -6.751   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.371  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.911  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.466  -1.834   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.162  -0.778   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.136  -1.379   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.192   0.214   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.194   1.447   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.990  -0.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.517  -1.273   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   28                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   16   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37    6   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    2   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₄

Average Mass

680.7440 Da

Monoisotopic Mass

680.30441 Da

IUPAC Name

(1S,2S,3aR,5R,9S,10R,11S,13R,13aR)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H,13H,13aH-cyclopenta[12]annulen-1-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(1S,2S,3aR,5R,9S,10R,11S,13R,13aR)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,9H,10H,11H,13H,13aH-cyclopenta[12]annulen-1-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1[C@@H](C)C[C@@]2(O)[C@H]1[C@@H](OC(C)=O)C(=C)[C@H](O)[C@@H](OC(=O)C(=C)C(C)OO)[C@@H](OC(C)=O)C(C)(C)\C=C/[C@@](C)(O)C2=O

InChI Identifier

InChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)26(44-21(7)35)19(5)24(37)27(47-30(39)18(4)20(6)48-43)28(45-22(8)36)32(9,10)13-14-33(11,41)31(34)40/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3/b14-13-,16-12-/t17-,20?,23+,24-,25-,26-,27+,28+,33+,34+/m0/s1

InChI Key

QDNYPUQBVWDXII-UYBCTSOOSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia amygdaloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Hydroperoxide
Ketone
Carboxylic acid ester
Alkyl hydroperoxide
Polyol
Peroxol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.36	ChemAxon
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.88 m³·mol⁻¹	ChemAxon
Polarizability	68.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102511224

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate (NP0306250)

MOL for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)

PDB for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)

Structure for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0306250 ((1s,2s,3ar,5r,9s,10r,11s,13r,13ar)-9,13-bis(acetyloxy)-10-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl (2z)-2-methylbut-2-enoate)