NP-MRD: Showing NP-Card for (+)-amphidinolide A (NP0038382)

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Record Information

Version

2.0

Created at

2021-06-20 21:05:20 UTC

Updated at

2021-06-30 00:11:08 UTC

NP-MRD ID

NP0038382

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-amphidinolide A

Provided By

JEOL Database JEOL Logo

Description

(+)-amphidinolide A is found in Amphidinium sp. (+)-amphidinolide A was first documented in 1991 (Kobayashi, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123053D          

 84 85  0  0  0  0            999 V2000
    5.0644    1.9338    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.9333    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.4752   -1.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3213   -0.9370   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -2.0179   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -2.0913   -2.7920 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8852   -2.8269   -3.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -2.8119   -2.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6931   -4.2081   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.7233   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -2.3237   -3.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -3.1312   -1.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1216   -4.4945   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -3.0653   -2.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8644   -4.1949   -3.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -3.1036   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -4.2443   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -1.7776   -0.7641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4517   -0.9435    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.2344   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    1.1559   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    1.0055   -2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    2.1988   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    2.6798   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    3.8333   -0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    1.7114    0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    2.0961    1.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1065    2.8204    2.5282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0580    3.4222    3.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    4.3211    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2354    5.1044    3.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0193    5.3386    2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    6.4590    3.9213 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0159    6.3752    4.8623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7112    5.6884    6.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    0.8197    1.7967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292   -0.2426    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.1792    0.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8188    2.2843    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980    2.4344    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.6018   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    1.1163   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430   -1.0837   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803   -2.9725   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.0938   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -3.7607   -3.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -2.4119   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -4.6386   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -2.2878   -4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.0579   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -2.5126   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8040   -2.1638   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -4.1960   -3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -4.2510    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -5.2044   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -1.2768   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -1.9496   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -1.3959    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    0.5646    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.9427   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    0.1212   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    1.8603   -3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    2.8721   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    2.7599    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    2.3275    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    4.8818    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    4.5265    4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    5.9100    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    5.8887    3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    4.3866    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    7.0340    4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    7.0434    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    7.3964    5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    5.8688    4.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    4.6277    6.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    6.1616    6.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    5.7556    6.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.0848    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.6065    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -1.1065    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.1467    3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.0256   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.7986    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0  0  0  0
  2 38  1  0  0  0  0
 14 16  1  0  0  0  0
 38 36  1  0  0  0  0
 14 12  1  0  0  0  0
 36 27  1  0  0  0  0
 27 26  1  0  0  0  0
 19 20  2  0  0  0  0
 27 28  1  0  0  0  0
 12 10  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10  8  1  0  0  0  0
 31 33  1  0  0  0  0
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
  8  6  1  0  0  0  0
 34 35  1  0  0  0  0
 16 18  1  0  0  0  0
 31 32  1  0  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
 21 23  2  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
  5  4  2  0  0  0  0
 24 25  2  0  0  0  0
 23 24  1  0  0  0  0
 21 22  1  0  0  0  0
  4  3  1  0  0  0  0
 16 17  2  3  0  0  0
 18 19  1  0  0  0  0
 10 11  2  3  0  0  0
  3  2  1  0  0  0  0
  2  1  2  3  0  0  0
 14 15  1  0  0  0  0
 15 54  1  0  0  0  0
 14 53  1  6  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 23 64  1  0  0  0  0
 12 51  1  1  0  0  0
  8 47  1  1  0  0  0
  6 45  1  6  0  0  0
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  5 44  1  0  0  0  0
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  3 41  1  0  0  0  0
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 38 83  1  0  0  0  0
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  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
    5.0644    1.9338    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.9333    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.4752   -1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -0.9370   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -2.0179   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -2.0913   -2.7920 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8852   -2.8269   -3.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -2.8119   -2.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6931   -4.2081   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.7233   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -2.3237   -3.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -3.1312   -1.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1216   -4.4945   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -3.0653   -2.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8644   -4.1949   -3.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8294    0.2344   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    1.1559   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1702    2.6798   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6474    1.7114    0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0580    3.4222    3.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    4.3211    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2354    5.1044    3.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0193    5.3386    2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7314    1.8603   -3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    2.8721   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    2.7599    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6932    4.8818    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7860    5.9100    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    5.8887    3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    4.3866    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    7.0340    4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    7.0434    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    7.3964    5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    5.8688    4.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    4.6277    6.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    6.1616    6.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    5.7556    6.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.0848    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.6065    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -1.1065    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.1467    3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.0256   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.7986    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0
  2 38  1  0
 14 16  1  0
 38 36  1  0
 14 12  1  0
 36 27  1  0
 27 26  1  0
 19 20  2  0
 27 28  1  0
 12 10  1  0
 28 30  1  0
 30 31  1  0
 10  8  1  0
 31 33  1  0
 20 21  1  0
 33 34  1  0
  8  6  1  0
 34 35  1  0
 16 18  1  0
 31 32  1  0
  6  7  1  0
 36 37  1  0
 21 23  2  0
 12 13  1  0
  6  5  1  0
  8  9  1  0
 28 29  1  0
 30 29  1  0
  5  4  2  0
 24 25  2  0
 23 24  1  0
 21 22  1  0
  4  3  1  0
 16 17  2  3
 18 19  1  0
 10 11  2  3
  3  2  1  0
  2  1  2  3
 14 15  1  0
 15 54  1  0
 14 53  1  6
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 23 64  1  0
 12 51  1  1
  8 47  1  1
  6 45  1  6
  7 46  1  0
  5 44  1  0
  4 43  1  0
  3 41  1  0
  3 42  1  0
 38 83  1  0
 38 84  1  0
 36 79  1  1
 27 65  1  6
 28 66  1  1
 30 67  1  6
 31 68  1  1
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
 13 52  1  0
  9 48  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 17 55  1  0
 17 56  1  0
 11 49  1  0
 11 50  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306202123053D          

 84 85  0  0  0  0            999 V2000
    5.0644    1.9338    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.9333    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.4752   -1.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3213   -0.9370   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -2.0179   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -2.0913   -2.7920 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8852   -2.8269   -3.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -2.8119   -2.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6931   -4.2081   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.7233   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -2.3237   -3.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -3.1312   -1.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1216   -4.4945   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -3.0653   -2.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8644   -4.1949   -3.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -3.1036   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -4.2443   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -1.7776   -0.7641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4517   -0.9435    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.2344   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    1.1559   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    1.0055   -2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    2.1988   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    2.6798   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    3.8333   -0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    1.7114    0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    2.0961    1.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1065    2.8204    2.5282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0580    3.4222    3.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    4.3211    2.6610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2354    5.1044    3.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0193    5.3386    2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    6.4590    3.9213 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0159    6.3752    4.8623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7112    5.6884    6.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    0.8197    1.7967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292   -0.2426    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.1792    0.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8188    2.2843    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980    2.4344    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.6018   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    1.1163   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430   -1.0837   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803   -2.9725   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.0938   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -3.7607   -3.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -2.4119   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -4.6386   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -2.2878   -4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.0579   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -2.5126   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -5.0189   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -2.1638   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -4.1960   -3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -4.2510    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -5.2044   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -1.2768   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -1.9496   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -1.3959    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    0.5646    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.9427   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    0.1212   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    1.8603   -3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    2.8721   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    2.7599    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    2.3275    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    4.8818    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    4.5265    4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    5.9100    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    5.8887    3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    4.3866    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    7.0340    4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    7.0434    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    7.3964    5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    5.8688    4.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    4.6277    6.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    6.1616    6.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    5.7556    6.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.0848    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.6065    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -1.1065    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.1467    3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.0256   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.7986    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0  0  0  0
  2 38  1  0  0  0  0
 14 16  1  0  0  0  0
 38 36  1  0  0  0  0
 14 12  1  0  0  0  0
 36 27  1  0  0  0  0
 27 26  1  0  0  0  0
 19 20  2  0  0  0  0
 27 28  1  0  0  0  0
 12 10  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10  8  1  0  0  0  0
 31 33  1  0  0  0  0
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
  8  6  1  0  0  0  0
 34 35  1  0  0  0  0
 16 18  1  0  0  0  0
 31 32  1  0  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
 21 23  2  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
  5  4  2  0  0  0  0
 24 25  2  0  0  0  0
 23 24  1  0  0  0  0
 21 22  1  0  0  0  0
  4  3  1  0  0  0  0
 16 17  2  3  0  0  0
 18 19  1  0  0  0  0
 10 11  2  3  0  0  0
  3  2  1  0  0  0  0
  2  1  2  3  0  0  0
 14 15  1  0  0  0  0
 15 54  1  0  0  0  0
 14 53  1  6  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 23 64  1  0  0  0  0
 12 51  1  1  0  0  0
  8 47  1  1  0  0  0
  6 45  1  6  0  0  0
  7 46  1  0  0  0  0
  5 44  1  0  0  0  0
  4 43  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 36 79  1  1  0  0  0
 27 65  1  6  0  0  0
 28 66  1  1  0  0  0
 30 67  1  6  0  0  0
 31 68  1  1  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 13 52  1  0  0  0  0
  9 48  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038382

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O7/c1-8-11-21(5)29-31(38-29)30-22(6)16-18(2)13-10-15-24(32)27(35)23(7)28(36)26(34)20(4)14-9-12-19(3)17-25(33)37-30/h9-10,12,15,17,21-22,24,26-32,34-36H,2,4,7-8,11,13-14,16H2,1,3,5-6H3/b12-9-,15-10-,19-17-/t21-,22+,24-,26+,27-,28+,29-,30-,31+/m1/s1

> <INCHI_KEY>
NFOKXEYWZUZJRF-BFMZFCBOSA-N

> <FORMULA>
C31H46O7

> <MOLECULAR_WEIGHT>
530.702

> <EXACT_MASS>
530.324353821

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.61494733030478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5Z,9S,10S,12R,13R,14Z,19S,20R)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2S,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
4.546475580666668

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.57242881740537

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.96637712355043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.336563705609021

> <JCHEM_POLAR_SURFACE_AREA>
119.75000000000001

> <JCHEM_REFRACTIVITY>
150.8588

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,9S,10S,12R,13R,14Z,19S,20R)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2S,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
    5.0644    1.9338    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.9333    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.4752   -1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -0.9370   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -2.0179   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -2.0913   -2.7920 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8852   -2.8269   -3.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -2.8119   -2.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6931   -4.2081   -1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.7233   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -2.3237   -3.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -3.1312   -1.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1216   -4.4945   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -3.0653   -2.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2354    5.1044    3.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0193    5.3386    2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    6.4590    3.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    6.3752    4.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    5.6884    6.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    0.8197    1.7967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292   -0.2426    2.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.1792    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    2.2843    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2803   -2.9725   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.0938   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -3.7607   -3.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -2.4119   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -4.6386   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -2.2878   -4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.0579   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -2.5126   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -5.0189   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -2.1638   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -4.1960   -3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -4.2510    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -5.2044   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -1.2768   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -1.9496   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -1.3959    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    0.5646    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.9427   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    0.1212   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    1.8603   -3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    2.8721   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2474    2.3275    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    4.8818    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    4.5265    4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    5.9100    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    5.8887    3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    4.3866    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    7.0340    4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    7.0434    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    7.3964    5.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    5.8688    4.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    4.6277    6.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    6.1616    6.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    5.7556    6.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.0848    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.6065    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -1.1065    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    0.1467    3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.0256   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.7986    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0
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  1 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.064   1.934   0.608  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.401   0.933   0.002  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.808   0.475  -1.388  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.321  -0.937  -1.374  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.773  -2.018  -1.955  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.521  -2.091  -2.792  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.885  -2.827  -3.968  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.351  -2.812  -2.051  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.693  -4.208  -1.962  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.952  -2.723  -2.672  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.738  -2.324  -3.941  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.168  -3.131  -1.712  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.122  -4.495  -1.339  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.644  -3.065  -2.225  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.864  -4.195  -3.093  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.691  -3.104  -1.120  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.095  -4.244  -0.528  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.331  -1.778  -0.764  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.452  -0.944   0.117  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.829   0.234  -0.063  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.761   1.156  -1.192  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.749   1.006  -2.321  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.904   2.199  -1.262  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.170   2.680  -0.363  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.572   3.833  -0.420  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.647   1.711   0.447  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.705   2.096   1.352  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.107   2.820   2.528  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.058   3.422   3.418  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.238   4.321   2.661  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.235   5.104   3.463  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.019   5.339   2.614  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.809   6.459   3.921  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.016   6.375   4.862  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.711   5.688   6.184  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.468   0.820   1.797  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.529  -0.243   2.395  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.229   0.179   0.611  0.00  0.00           C+0
HETATM   39  H   UNK     0       4.819   2.284   1.605  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.898   2.434   0.123  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.954   0.602  -2.060  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.601   1.116  -1.793  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.243  -1.084  -0.811  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.280  -2.973  -1.817  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.210  -1.094  -3.112  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.721  -3.761  -3.722  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.297  -2.412  -1.031  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.906  -4.639  -1.563  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.248  -2.288  -4.391  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.552  -2.058  -4.609  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.073  -2.513  -0.812  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.402  -5.019  -1.984  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.804  -2.164  -2.824  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.814  -4.196  -3.308  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.860  -4.251   0.243  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.655  -5.204  -0.784  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.640  -1.277  -1.681  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.267  -1.950  -0.216  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.311  -1.396   1.103  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.281   0.565   0.819  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.773   0.943  -1.940  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.518   0.121  -2.922  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.731   1.860  -3.008  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.979   2.872  -2.116  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.402   2.760   0.827  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.247   2.328   2.962  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.693   4.882   1.854  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.072   4.527   4.343  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.786   5.910   1.709  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.778   5.889   3.181  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.460   4.387   2.299  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.019   7.034   4.421  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.107   7.043   3.041  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.356   7.396   5.074  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.853   5.869   4.369  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.484   4.628   6.045  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.861   6.162   6.686  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.578   5.756   6.850  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.186   1.085   2.583  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.806  -0.607   1.659  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.105  -1.107   2.746  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.978   0.147   3.256  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.502  -0.026  -0.186  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.612  -0.799   0.933  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2   38    3    1                                                  
CONECT    3    4    2   41   42                                             
CONECT    4    5    3   43                                                  
CONECT    5    6    4   44                                                  
CONECT    6    8    7    5   45                                             
CONECT    7    6   46                                                       
CONECT    8   10    6    9   47                                             
CONECT    9    8   48                                                       
CONECT   10   12    8   11                                                  
CONECT   11   10   49   50                                                  
CONECT   12   14   10   13   51                                             
CONECT   13   12   52                                                       
CONECT   14   16   12   15   53                                             
CONECT   15   14   54                                                       
CONECT   16   14   18   17                                                  
CONECT   17   16   55   56                                                  
CONECT   18   16   19   57   58                                             
CONECT   19   20   18   59                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   61   62   63                                             
CONECT   23   21   24   64                                                  
CONECT   24   26   25   23                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   36   26   28   65                                             
CONECT   28   27   30   29   66                                             
CONECT   29   28   30                                                       
CONECT   30   28   31   29   67                                             
CONECT   31   30   33   32   68                                             
CONECT   32   31   69   70   71                                             
CONECT   33   31   34   72   73                                             
CONECT   34   33   35   74   75                                             
CONECT   35   34   76   77   78                                             
CONECT   36   38   27   37   79                                             
CONECT   37   36   80   81   82                                             
CONECT   38    2   36   83   84                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

RDKit          3D

84 85  0  0  0  0  0  0  0  0999 V2000
    5.0644    1.9338    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1216   -4.4945   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₇

Average Mass

530.7020 Da

Monoisotopic Mass

530.32435 Da

IUPAC Name

(3Z,5Z,9S,10S,12R,13R,14Z,19S,20R)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2S,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one

Traditional Name

(3Z,5Z,9S,10S,12R,13R,14Z,19S,20R)-9,10,12,13-tetrahydroxy-4,19-dimethyl-8,11,17-trimethylidene-20-[(2S,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]-1-oxacycloicosa-3,5,14-trien-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H46O7/c1-8-11-21(5)29-31(38-29)30-22(6)16-18(2)13-10-15-24(32)27(35)23(7)28(36)26(34)20(4)14-9-12-19(3)17-25(33)37-30/h9-10,12,15,17,21-22,24,26-32,34-36H,2,4,7-8,11,13-14,16H2,1,3,5-6H3/b12-9-,15-10-,19-17-/t21-,22+,24-,26+,27-,28+,29-,30-,31+/m1/s1

InChI Key

NFOKXEYWZUZJRF-BFMZFCBOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amphidinium sp.	JEOL database	Kobayashi, J., et al, J. Nat. Prod. 54, 1435 (1991).

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	3.35	ALOGPS
logP	4.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	150.86 m³·mol⁻¹	ChemAxon
Polarizability	59.61 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Kobayashi, J., et al. (1991). Kobayashi, J., et al, J. Nat. Prod. 54, 1435 (1991).. J. Nat. Prod..

Showing NP-Card for (+)-amphidinolide A (NP0038382)

MOL for NP0038382 ((+)-amphidinolide A)

3D MOL for NP0038382 ((+)-amphidinolide A)

3D SDF for NP0038382 ((+)-amphidinolide A)

3D-SDF for NP0038382 ((+)-amphidinolide A)

PDB for NP0038382 ((+)-amphidinolide A)

3D PDB for NP0038382 ((+)-amphidinolide A)

SMILES for NP0038382 ((+)-amphidinolide A)

INCHI for NP0038382 ((+)-amphidinolide A)

Structure for NP0038382 ((+)-amphidinolide A)

3D Structure for NP0038382 ((+)-amphidinolide A)