NP-MRD: Showing NP-Card for Amphidinolide T4 (NP0025525)

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Record Information

Version

1.0

Created at

2021-06-19 17:37:39 UTC

Updated at

2021-06-29 23:50:32 UTC

NP-MRD ID

NP0025525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amphidinolide T4

Provided By

JEOL Database JEOL Logo

Description

Amphidinolide T4 is found in Amphidinium sp. It was first documented in 2001 (Kobayashi, J., et al.). Based on a literature review very few articles have been published on (1S,6S,9R,13R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]Icosane-7,14-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119373D          

 72 73  0  0  0  0            999 V2000
    1.9498   -0.3940    3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -0.1027    2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    0.7402    1.8192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1354    1.8313    2.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9414    2.9197    2.9788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5298    3.9986    3.9860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6181    5.0481    4.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    2.4796    2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.9072    2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.9960    3.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    2.5240    1.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9450    3.9192    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    2.5577    0.2539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0298    1.1527   -0.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9707    1.1588   -1.4313 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7559    0.3348   -2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    1.2692   -2.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636    0.7116   -3.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7521    0.7380   -2.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9896    0.3681   -3.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -0.2468   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.4494   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.3417    0.0997 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2830    0.7945    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -0.6837    0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2942    1.4447   -4.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3603    0.0815   -4.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7092    0.0688   -4.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.0343    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.0264    3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8908    2.4778    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3925    4.4923    3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    4.5967    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    5.8081    4.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    5.5487    3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    1.8921    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0917    4.5963    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    4.3522    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    3.0456   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    3.1779    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3727   -0.8199   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.7814   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5431   -0.3203   -3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    1.2954   -4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    1.7488   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.6096   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.2215   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    1.4761    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.0589    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.3216    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -1.5277    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -1.1220    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    1.7656   -5.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.2018   -3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -0.5737   -4.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.7580   -4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.9358   -4.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.3682   -5.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 27  1  0  0  0  0
 17 18  1  0  0  0  0
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 13 11  1  0  0  0  0
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 21 20  1  0  0  0  0
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 11 43  1  6  0  0  0
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 19 56  1  1  0  0  0
 28 67  1  0  0  0  0
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  4 35  1  1  0  0  0
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 27 65  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 25 61  1  6  0  0  0
 21 59  1  1  0  0  0
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  6 38  1  0  0  0  0
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  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 22 60  1  0  0  0  0
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 26 64  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
M  END

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    1.9498   -0.3940    3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -0.1027    2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    0.7402    1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.8313    2.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9414    2.9197    2.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    3.9986    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    5.0481    4.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    2.4796    2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.9072    2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6636    0.7116   -3.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4994   -0.2468   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.4494   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.3417    0.0997 C   0  0  2  0  0  0  0  0  0  0  0  0
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 26 62  1  0
 26 63  1  0
 26 64  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
M  END


  Mrv1652306192119373D          

 72 73  0  0  0  0            999 V2000
    1.9498   -0.3940    3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -0.1027    2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    0.7402    1.8192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1354    1.8313    2.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9414    2.9197    2.9788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5298    3.9986    3.9860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6181    5.0481    4.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    2.4796    2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.9072    2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.9960    3.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    2.5240    1.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9450    3.9192    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    2.5577    0.2539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0298    1.1527   -0.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9707    1.1588   -1.4313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5764   -0.2719   -1.8192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3135   -0.3952   -2.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7559    0.3348   -2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    1.2692   -2.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636    0.7116   -3.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7521    0.7380   -2.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9896    0.3681   -3.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -0.2468   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.4494   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.3417    0.0997 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2830    0.7945    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -0.6837    0.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2942    1.4447   -4.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3603    0.0815   -4.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7092    0.0688   -4.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.0343    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.0264    3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.0509    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.2375    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8908    2.4778    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    3.3985    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    3.5380    4.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5472    4.5967    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    5.8081    4.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    5.5487    3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7983    4.3522    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    3.0456   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    3.1779    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    0.7591   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.4603    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.7064   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.6989   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.8199   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.7814   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -1.4532   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    2.2205   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.3203   -3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    1.2954   -4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    1.7488   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.6096   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.2215   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    1.4761    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.0589    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.3216    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -1.5277    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -1.1220    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    1.7656   -5.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.2018   -3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -0.5737   -4.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.7580   -4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.9358   -4.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.3682   -5.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 27  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  2  3  0  0  0
 13 11  1  0  0  0  0
 27 25  1  0  0  0  0
 15 14  1  0  0  0  0
 25 23  1  0  0  0  0
 11  9  1  0  0  0  0
 23 24  2  0  0  0  0
 16 15  1  0  0  0  0
 23 21  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  1  0  0  0  0
 19 28  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  1  0  0  0  0
 29 17  1  0  0  0  0
 21 22  1  0  0  0  0
  9  8  1  0  0  0  0
 25 26  1  0  0  0  0
  4  8  1  0  0  0  0
 29 30  1  0  0  0  0
 14 13  1  0  0  0  0
 11 12  1  0  0  0  0
 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
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 13 48  1  0  0  0  0
 11 43  1  6  0  0  0
 17 55  1  6  0  0  0
 19 56  1  1  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  6  0  0  0
  4 35  1  1  0  0  0
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  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 25 61  1  6  0  0  0
 21 59  1  1  0  0  0
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 20 58  1  0  0  0  0
  6 38  1  0  0  0  0
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  7 40  1  0  0  0  0
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  7 42  1  0  0  0  0
 22 60  1  0  0  0  0
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 30 72  1  0  0  0  0
 12 44  1  0  0  0  0
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 12 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3/t17-,18-,19+,20+,21+,22-,23-/m0/s1

> <INCHI_KEY>
XPLWHMBNFWWZPU-IJZRVPMXSA-N

> <FORMULA>
C25H42O5

> <MOLECULAR_WEIGHT>
422.606

> <EXACT_MASS>
422.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
48.68352989116846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S,9R,13R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.412686235000001

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48378852824641

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.317370970594396

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5347039792332913

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
118.13149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,9R,13R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    1.9498   -0.3940    3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -0.1027    2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    0.7402    1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.8313    2.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9414    2.9197    2.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    3.9986    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    5.0481    4.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    2.4796    2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.9072    2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.9960    3.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    2.5240    1.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9450    3.9192    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    2.5577    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    1.1527   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    1.1588   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.2719   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -0.3952   -2.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7559    0.3348   -2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    1.2692   -2.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636    0.7116   -3.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    0.7380   -2.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9896    0.3681   -3.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -0.2468   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.4494   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.3417    0.0997 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2830    0.7945    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -0.6837    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    1.4447   -4.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    0.0815   -4.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7092    0.0688   -4.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3530    1.3974    3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3252    3.5380    4.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5472    4.5967    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    5.8081    4.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    5.5487    3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1920    3.8845    3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    4.5963    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    4.3522    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3637    3.1779    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    0.7591   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.4603    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.7064   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.6989   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.8199   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.7814   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -1.4532   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    2.2205   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.3203   -3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    1.2954   -4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    1.7488   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.6096   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.2215   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    1.4761    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.0589    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.3216    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -1.5277    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -1.1220    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    1.7656   -5.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.2018   -3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -0.5737   -4.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.7580   -4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.9358   -4.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.3682   -5.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  9 10  2  0
  4  3  1  0
  3  2  1  0
  2 27  1  0
 17 18  1  0
  2  1  2  3
 13 11  1  0
 27 25  1  0
 15 14  1  0
 25 23  1  0
 11  9  1  0
 23 24  2  0
 16 15  1  0
 23 21  1  0
 18 19  1  0
 21 20  1  0
 19 28  1  0
  5  6  1  0
 28 29  1  0
  6  7  1  0
 29 17  1  0
 21 22  1  0
  9  8  1  0
 25 26  1  0
  4  8  1  0
 29 30  1  0
 14 13  1  0
 11 12  1  0
 17 16  1  0
 19 20  1  0
 16 53  1  0
 16 54  1  0
 15 51  1  0
 15 52  1  0
 14 49  1  0
 14 50  1  0
 13 47  1  0
 13 48  1  0
 11 43  1  6
 17 55  1  6
 19 56  1  1
 28 67  1  0
 28 68  1  0
 29 69  1  6
  4 35  1  1
  5 36  1  0
  5 37  1  0
  3 33  1  0
  3 34  1  0
 27 65  1  0
 27 66  1  0
  1 31  1  0
  1 32  1  0
 25 61  1  6
 21 59  1  1
 20 57  1  0
 20 58  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 22 60  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.950  -0.394   3.342  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.513  -0.103   2.105  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.285   0.740   1.819  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.135   1.831   2.830  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.941   2.920   2.979  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.530   3.999   3.986  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.618   5.048   4.150  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.316   2.480   2.296  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.516   1.907   2.583  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.690   0.996   3.381  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.629   2.524   1.749  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.945   3.919   2.276  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.258   2.558   0.254  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.030   1.153  -0.324  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.971   1.159  -1.431  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.576  -0.272  -1.819  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.314  -0.395  -2.682  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.756   0.335  -2.039  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.327   1.269  -2.965  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.664   0.712  -3.460  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.752   0.738  -2.384  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.990   0.368  -3.005  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.499  -0.247  -1.234  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.736  -1.449  -1.386  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.048   0.342   0.100  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.283   0.795   0.877  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.208  -0.684   0.882  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.294   1.445  -4.068  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.360   0.082  -4.135  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.709   0.069  -4.832  0.00  0.00           C+0
HETATM   31  H   UNK     0       1.452  -0.034   4.237  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.820  -1.026   3.500  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.556   0.051   1.666  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.410   1.238   0.849  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.353   1.397   3.813  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.891   2.478   3.299  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.114   3.398   2.006  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.325   3.538   4.959  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.393   4.492   3.660  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.547   4.597   4.513  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.306   5.808   4.873  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.827   5.549   3.199  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.517   1.892   1.873  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.192   3.885   3.343  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.092   4.596   2.159  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.798   4.352   1.744  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.059   3.046  -0.315  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.364   3.178   0.113  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.976   0.759  -0.714  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.711   0.460   0.462  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.351   1.706  -2.299  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.089   1.699  -1.071  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.373  -0.820  -0.889  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.421  -0.781  -2.296  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.022  -1.453  -2.677  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.492   2.220  -2.447  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.543  -0.320  -3.814  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.011   1.295  -4.321  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.887   1.749  -1.988  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.979  -0.610  -3.060  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.434   1.222  -0.124  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.898   1.476   0.279  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.914  -0.059   1.149  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.005   1.322   1.795  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.846  -1.528   1.178  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.442  -1.122   0.228  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.726   1.766  -5.021  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.439   2.202  -3.765  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.305  -0.574  -4.715  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.422   0.758  -4.371  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.144  -0.936  -4.816  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.598   0.368  -5.879  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    3   27    1                                                  
CONECT    3    4    2   33   34                                             
CONECT    4    5    3    8   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7    6   40   41   42                                             
CONECT    8    9    4                                                       
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11   13    9   12   43                                             
CONECT   12   11   44   45   46                                             
CONECT   13   11   14   47   48                                             
CONECT   14   15   13   49   50                                             
CONECT   15   14   16   51   52                                             
CONECT   16   15   17   53   54                                             
CONECT   17   18   29   16   55                                             
CONECT   18   17   19                                                       
CONECT   19   18   28   20   56                                             
CONECT   20   21   19   57   58                                             
CONECT   21   23   20   22   59                                             
CONECT   22   21   60                                                       
CONECT   23   25   24   21                                                  
CONECT   24   23                                                            
CONECT   25   27   23   26   61                                             
CONECT   26   25   62   63   64                                             
CONECT   27    2   25   65   66                                             
CONECT   28   19   29   67   68                                             
CONECT   29   28   17   30   69                                             
CONECT   30   29   70   71   72                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

RDKit          3D

72 73  0  0  0  0  0  0  0  0999 V2000
    1.9498   -0.3940    3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -0.1027    2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    0.7402    1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.8313    2.8300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9414    2.9197    2.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    3.9986    3.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    5.0481    4.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    2.4796    2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.9072    2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.9960    3.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    2.5240    1.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9450    3.9192    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    2.5577    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    1.1527   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    1.1588   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.2719   -1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -0.3952   -2.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7559    0.3348   -2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    1.2692   -2.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636    0.7116   -3.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    0.7380   -2.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9896    0.3681   -3.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -0.2468   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.4494   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.3417    0.0997 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2830    0.7945    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -0.6837    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    1.4447   -4.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    0.0815   -4.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7092    0.0688   -4.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.0343    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.0264    3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.0509    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.2375    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.3974    3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    2.4778    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    3.3985    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    3.5380    4.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    4.4923    3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    4.5967    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    5.8081    4.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    5.5487    3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    1.8921    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920    3.8845    3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    4.5963    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    4.3522    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    3.0456   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    3.1779    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    0.7591   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.4603    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.7064   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.6989   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.8199   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.7814   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -1.4532   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    2.2205   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.3203   -3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    1.2954   -4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    1.7488   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.6096   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.2215   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    1.4761    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -0.0589    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.3216    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -1.5277    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -1.1220    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    1.7656   -5.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.2018   -3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -0.5737   -4.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.7580   -4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.9358   -4.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.3682   -5.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  9 10  2  0
  4  3  1  0
  3  2  1  0
  2 27  1  0
 17 18  1  0
  2  1  2  3
 13 11  1  0
 27 25  1  0
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 12 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₂O₅

Average Mass

422.6060 Da

Monoisotopic Mass

422.30322 Da

IUPAC Name

(1S,6S,9R,13R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione

Traditional Name

(1S,6S,9R,13R,15S,17R,19S)-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3/t17-,18-,19+,20+,21+,22-,23-/m0/s1

InChI Key

XPLWHMBNFWWZPU-IJZRVPMXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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. Org. Chem. 66, 134 (2001)

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	4.24	ALOGPS
logP	5.41	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.32	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	118.13 m³·mol⁻¹	ChemAxon
Polarizability	48.68 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8246442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10070902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kobayashi, J., et al. (2001). Kobayashi, J., et al, J. Org. Chem. 66, 134 (2001). J. Org. Chem..

Showing NP-Card for Amphidinolide T4 (NP0025525)

MOL for NP0025525 (Amphidinolide T4)

3D MOL for NP0025525 (Amphidinolide T4)

3D SDF for NP0025525 (Amphidinolide T4)

3D-SDF for NP0025525 (Amphidinolide T4)

PDB for NP0025525 (Amphidinolide T4)

3D PDB for NP0025525 (Amphidinolide T4)

SMILES for NP0025525 (Amphidinolide T4)

INCHI for NP0025525 (Amphidinolide T4)

Structure for NP0025525 (Amphidinolide T4)

3D Structure for NP0025525 (Amphidinolide T4)