NP-MRD: Showing NP-Card for pachyclavulariolide F (NP0029911)

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Record Information

Version

2.0

Created at

2021-06-19 21:24:38 UTC

Updated at

2021-06-29 23:57:34 UTC

NP-MRD ID

NP0029911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pachyclavulariolide F

Provided By

JEOL Database JEOL Logo

Description

pachyclavulariolide F is found in Pachyclavularia violacea. pachyclavulariolide F was first documented in 2000 (Xu, L. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123243D          

 82 84  0  0  0  0            999 V2000
    4.2499    0.6537   -4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.3646   -3.6878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8641   -1.3216   -4.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8966   -2.4381   -4.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5062   -1.9262   -4.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4518   -3.0850   -3.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -2.5952   -3.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8250   -1.9039   -2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -2.2480   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -0.8436   -2.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.0611   -0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9457    1.4050   -1.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7632    1.9909   -1.9887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5733    2.3448   -1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7174    3.5688   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.3338   -1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.2973   -0.8740 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5886    1.3546    0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8302    1.0536   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.4061    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -0.9140    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -1.8828    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -1.3376    2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2237   -0.2561    3.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9907   -1.4389   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    1.3882    5.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.9017    4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    2.8386    4.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    1.3582    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    2.5806    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.2196    5.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8671   -0.3175    4.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  2  0  0  0  0
  3  2  1  0  0  0  0
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  8  7  1  0  0  0  0
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 35 36  1  0  0  0  0
  4  3  1  0  0  0  0
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 29 30  1  0  0  0  0
 14 16  1  0  0  0  0
 20 18  1  0  0  0  0
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 32 30  2  0  0  0  0
  8  9  2  0  0  0  0
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 27 28  1  0  0  0  0
 26 25  1  0  0  0  0
  4  5  1  0  0  0  0
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  7 50  1  0  0  0  0
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M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.2499    0.6537   -4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.3646   -3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.3216   -4.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.4381   -4.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -1.9262   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -3.0850   -3.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.5952   -3.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -1.9039   -2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -2.2480   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -0.8436   -2.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.0611   -0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5733    2.3448   -1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4878   -0.7209    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3054    2.5806    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.2196    5.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    2.6159    5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    1.1956    5.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.3175    4.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.7207    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -1.7772    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.9693    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -0.3865    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -1.7404    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646   -0.9554    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    0.6555   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -0.7453   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0
 23 21  1  0
 21 20  2  0
  3  2  1  0
 35 11  1  0
  8  7  1  0
 17 14  1  0
  2  1  1  0
 11 12  1  0
 29 26  1  0
 14 13  1  0
 12 13  1  0
 14 15  1  1
 32 33  1  0
 23 24  2  0
 17 18  1  0
 21 22  1  0
 35 34  1  0
 30 31  1  0
 34 33  1  0
 26 27  1  1
 17 16  1  0
 20 26  1  0
 35 36  1  0
  4  3  1  0
 18 19  1  0
 29 30  1  0
 14 16  1  0
 20 18  1  0
 11 10  1  0
 10  8  1  0
 32 30  2  0
  8  9  2  0
  7  6  1  0
 27 28  1  0
 26 25  1  0
  4  5  1  0
  5  6  1  0
  7 50  1  0
  7 51  1  0
  6 48  1  0
  6 49  1  0
  4 44  1  0
  4 45  1  0
  3 42  1  0
  3 43  1  0
  2 40  1  0
  2 41  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 29 69  1  0
 29 70  1  0
 32 74  1  0
 18 61  1  1
 17 60  1  6
 35 79  1  1
 34 77  1  0
 34 78  1  0
 33 75  1  0
 33 76  1  0
 11 52  1  1
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 19 62  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
  5 46  1  0
  5 47  1  0
M  END


  Mrv1652306192123243D          

 82 84  0  0  0  0            999 V2000
    4.2499    0.6537   -4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.3646   -3.6878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8641   -1.3216   -4.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8966   -2.4381   -4.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5062   -1.9262   -4.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4518   -3.0850   -3.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -2.5952   -3.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8250   -1.9039   -2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -2.2480   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -0.8436   -2.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.0611   -0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9457    1.4050   -1.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7632    1.9909   -1.9887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5733    2.3448   -1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7174    3.5688   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.3338   -1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.2973   -0.8740 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5886    1.3546    0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8302    1.0536   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.4061    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -0.9140    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -1.8828    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -1.3376    2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -2.4820    3.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.2561    3.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    0.9080    2.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0894    1.8902    3.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    2.2592    4.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    1.4886    2.7746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2832    0.9346    3.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.5229    5.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    0.0001    3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -0.7209    2.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6926   -0.1257    1.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8141   -0.6495    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2307   -0.4043   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    1.3300   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    1.2563   -4.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    0.1596   -4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.1734   -3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.9300   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -0.7582   -5.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897   -1.7862   -5.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -3.0080   -3.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -3.1335   -5.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -1.2801   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.3168   -4.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -3.7187   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -3.7111   -4.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -3.4402   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -1.9104   -4.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -0.1176   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.0277   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    1.4597   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    2.9052   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    1.3026   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    3.3752    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    3.9144    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    4.3968   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    0.2928   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    2.3732    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.6637   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -2.2694    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -2.7291    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -1.4389   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    1.3882    5.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.9017    4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    2.8386    4.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    1.3582    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    2.5806    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.2196    5.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    2.6159    5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    1.1956    5.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.3175    4.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.7207    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -1.7772    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.9693    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -0.3865    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -1.7404    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646   -0.9554    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    0.6555   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -0.7453   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  2  0  0  0  0
  3  2  1  0  0  0  0
 35 11  1  0  0  0  0
  8  7  1  0  0  0  0
 17 14  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 29 26  1  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  1  0  0  0
 32 33  1  0  0  0  0
 23 24  2  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 35 34  1  0  0  0  0
 30 31  1  0  0  0  0
 34 33  1  0  0  0  0
 26 27  1  1  0  0  0
 17 16  1  0  0  0  0
 20 26  1  0  0  0  0
 35 36  1  0  0  0  0
  4  3  1  0  0  0  0
 18 19  1  0  0  0  0
 29 30  1  0  0  0  0
 14 16  1  0  0  0  0
 20 18  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
 32 30  2  0  0  0  0
  8  9  2  0  0  0  0
  7  6  1  0  0  0  0
 27 28  1  0  0  0  0
 26 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 32 74  1  0  0  0  0
 18 61  1  1  0  0  0
 17 60  1  6  0  0  0
 35 79  1  1  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 11 52  1  1  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 19 62  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C(=O)O[C@]2(OC([H])([H])[H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[C@@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O7/c1-7-8-9-10-11-15-23(30)34-22-16-17-28(5)26(35-28)25(31)24-21(4)27(32)36-29(24,33-6)18-19(2)13-12-14-20(22)3/h13,20,22,25-26,31H,7-12,14-18H2,1-6H3/b19-13-/t20-,22+,25-,26+,28+,29-/m1/s1

> <INCHI_KEY>
YSRUKWIOXRIYRC-LHVVAODJSA-N

> <FORMULA>
C29H46O7

> <MOLECULAR_WEIGHT>
506.68

> <EXACT_MASS>
506.324353821

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.13540138488313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5S,8S,9R,12Z,15R)-2-hydroxy-15-methoxy-5,9,13,18-tetramethyl-17-oxo-4,16-dioxatricyclo[13.3.0.0^{3,5}]octadeca-1(18),12-dien-8-yl octanoate

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.162618303999998

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.294865688320744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5446257479285057

> <JCHEM_POLAR_SURFACE_AREA>
94.59

> <JCHEM_REFRACTIVITY>
138.45470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5S,8S,9R,12Z,15R)-2-hydroxy-15-methoxy-5,9,13,18-tetramethyl-17-oxo-4,16-dioxatricyclo[13.3.0.0^{3,5}]octadeca-1(18),12-dien-8-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.2499    0.6537   -4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.3646   -3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.3216   -4.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.4381   -4.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -1.9262   -4.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -3.0850   -3.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.5952   -3.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -1.9039   -2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -2.2480   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -0.8436   -2.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.0611   -0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9457    1.4050   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    1.9909   -1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    2.3448   -1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7174    3.5688   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.3338   -1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.2973   -0.8740 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5886    1.3546    0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8302    1.0536   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.4061    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -0.9140    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0894    1.8902    3.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    2.2592    4.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    1.4886    2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.9346    3.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.5229    5.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    0.0001    3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -0.7209    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -0.1257    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.6495    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2307   -0.4043   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    1.3300   -3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    1.2563   -4.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    0.1596   -4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.1734   -3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.9300   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -0.7582   -5.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897   -1.7862   -5.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -3.0080   -3.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -3.1335   -5.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -1.2801   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.3168   -4.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -3.7187   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -3.7111   -4.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -3.4402   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -1.9104   -4.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -0.1176   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.0277   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    1.4597   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    2.9052   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    1.3026   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    3.3752    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    3.9144    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    4.3968   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    0.2928   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    2.3732    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.6637   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -2.2694    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -2.7291    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -1.4389   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    1.3882    5.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.9017    4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    2.8386    4.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    1.3582    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    2.5806    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.2196    5.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    2.6159    5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    1.1956    5.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.3175    4.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.7207    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -1.7772    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.9693    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -0.3865    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -1.7404    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646   -0.9554    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021    0.6555   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -0.7453   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0
 23 21  1  0
 21 20  2  0
  3  2  1  0
 35 11  1  0
  8  7  1  0
 17 14  1  0
  2  1  1  0
 11 12  1  0
 29 26  1  0
 14 13  1  0
 12 13  1  0
 14 15  1  1
 32 33  1  0
 23 24  2  0
 17 18  1  0
 21 22  1  0
 35 34  1  0
 30 31  1  0
 34 33  1  0
 26 27  1  1
 17 16  1  0
 20 26  1  0
 35 36  1  0
  4  3  1  0
 18 19  1  0
 29 30  1  0
 14 16  1  0
 20 18  1  0
 11 10  1  0
 10  8  1  0
 32 30  2  0
  8  9  2  0
  7  6  1  0
 27 28  1  0
 26 25  1  0
  4  5  1  0
  5  6  1  0
  7 50  1  0
  7 51  1  0
  6 48  1  0
  6 49  1  0
  4 44  1  0
  4 45  1  0
  3 42  1  0
  3 43  1  0
  2 40  1  0
  2 41  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 29 69  1  0
 29 70  1  0
 32 74  1  0
 18 61  1  1
 17 60  1  6
 35 79  1  1
 34 77  1  0
 34 78  1  0
 33 75  1  0
 33 76  1  0
 11 52  1  1
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 19 62  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
  5 46  1  0
  5 47  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       4.250   0.654  -4.104  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.200  -0.365  -3.688  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.864  -1.322  -4.832  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897  -2.438  -4.428  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.506  -1.926  -4.047  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.452  -3.085  -3.748  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.841  -2.595  -3.342  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.825  -1.904  -2.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.142  -2.248  -1.045  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.681  -0.844  -2.006  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.722  -0.061  -0.791  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.946   1.405  -1.203  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.763   1.991  -1.989  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.573   2.345  -1.120  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.717   3.569  -0.264  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.656   2.334  -1.865  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.515   1.297  -0.874  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.589   1.355   0.178  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.830   1.054  -0.466  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.427   0.406   1.325  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.641  -0.914   1.347  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.013  -1.883   0.291  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.477  -1.338   2.739  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.571  -2.482   3.145  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.224  -0.256   3.515  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.095   0.908   2.698  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.089   1.890   3.006  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.173   2.259   4.372  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.353   1.489   2.775  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.283   0.935   3.849  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.135   1.523   5.227  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.229   0.000   3.620  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.488  -0.721   2.328  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.693  -0.126   1.589  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.814  -0.650   0.144  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.231  -0.404  -0.390  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.473   1.330  -3.273  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.898   1.256  -4.948  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.181   0.160  -4.398  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.302   0.173  -3.366  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.570  -0.930  -2.825  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.444  -0.758  -5.674  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.790  -1.786  -5.194  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.323  -3.008  -3.594  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.804  -3.134  -5.272  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.582  -1.280  -3.167  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.100  -1.317  -4.863  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.030  -3.719  -2.959  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.549  -3.711  -4.643  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.534  -3.440  -3.268  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.226  -1.910  -4.106  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.753  -0.118  -0.292  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.154   2.028  -0.328  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.821   1.460  -1.863  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.101   2.905  -2.493  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.464   1.303  -2.789  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.394   3.375   0.573  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.236   3.914   0.145  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.133   4.397  -0.848  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.371   0.293  -1.252  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.701   2.373   0.559  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.887   1.664  -1.224  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.021  -2.269   0.466  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.318  -2.729   0.286  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.991  -1.439  -0.708  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.301   1.388   5.020  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.050   2.902   4.493  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.297   2.839   4.669  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.848   1.358   1.805  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.305   2.581   2.884  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.183   1.220   5.671  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.176   2.616   5.183  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.930   1.196   5.905  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.867  -0.318   4.445  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.589  -0.721   1.708  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.683  -1.777   2.551  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.639   0.969   1.589  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.599  -0.387   2.151  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.687  -1.740   0.169  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.965  -0.955   0.209  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.502   0.656  -0.347  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.328  -0.745  -1.425  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1   40   41                                             
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    7    5   48   49                                             
CONECT    7    8    6   50   51                                             
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   35   12   10   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   14   12   55   56                                             
CONECT   14   17   13   15   16                                             
CONECT   15   14   57   58   59                                             
CONECT   16   17   14                                                       
CONECT   17   14   18   16   60                                             
CONECT   18   17   19   20   61                                             
CONECT   19   18   62                                                       
CONECT   20   21   26   18                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   63   64   65                                             
CONECT   23   25   21   24                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   29   27   20   25                                             
CONECT   27   26   28                                                       
CONECT   28   27   66   67   68                                             
CONECT   29   26   30   69   70                                             
CONECT   30   31   29   32                                                  
CONECT   31   30   71   72   73                                             
CONECT   32   33   30   74                                                  
CONECT   33   32   34   75   76                                             
CONECT   34   35   33   77   78                                             
CONECT   35   11   34   36   79                                             
CONECT   36   35   80   81   82                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
    4.2499    0.6537   -4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.3646   -3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.3216   -4.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.4381   -4.4283 C   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

C₂₉H₄₆O₇

Average Mass

506.6800 Da

Monoisotopic Mass

506.32435 Da

IUPAC Name

(2R,3S,5S,8S,9R,12Z,15R)-2-hydroxy-15-methoxy-5,9,13,18-tetramethyl-17-oxo-4,16-dioxatricyclo[13.3.0.0^{3,5}]octadeca-1(18),12-dien-8-yl octanoate

Traditional Name

(2R,3S,5S,8S,9R,12Z,15R)-2-hydroxy-15-methoxy-5,9,13,18-tetramethyl-17-oxo-4,16-dioxatricyclo[13.3.0.0^{3,5}]octadeca-1(18),12-dien-8-yl octanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C(C(=O)O[C@]2(OC([H])([H])[H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[C@@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H46O7/c1-7-8-9-10-11-15-23(30)34-22-16-17-28(5)26(35-28)25(31)24-21(4)27(32)36-29(24,33-6)18-19(2)13-12-14-20(22)3/h13,20,22,25-26,31H,7-12,14-18H2,1-6H3/b19-13-/t20-,22+,25-,26+,28+,29-/m1/s1

InChI Key

YSRUKWIOXRIYRC-LHVVAODJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Pachyclavularia violacea	JEOL database	Xu, L. et al, Tetrahedron 56, 9031 (2000)

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	5.66	ALOGPS
logP	6.16	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.45 m³·mol⁻¹	ChemAxon
Polarizability	56.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Xu, L. et al. (2000). Xu, L. et al, Tetrahedron 56, 9031 (2000). Tetrahedron.

Showing NP-Card for pachyclavulariolide F (NP0029911)

MOL for NP0029911 (pachyclavulariolide F)

3D MOL for NP0029911 (pachyclavulariolide F)

3D SDF for NP0029911 (pachyclavulariolide F)

3D-SDF for NP0029911 (pachyclavulariolide F)

PDB for NP0029911 (pachyclavulariolide F)

3D PDB for NP0029911 (pachyclavulariolide F)

SMILES for NP0029911 (pachyclavulariolide F)

INCHI for NP0029911 (pachyclavulariolide F)

Structure for NP0029911 (pachyclavulariolide F)

3D Structure for NP0029911 (pachyclavulariolide F)