NP-MRD: Showing NP-Card for Divirensol G (NP0019040)

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Record Information

Version

2.0

Created at

2021-01-06 04:35:56 UTC

Updated at

2024-09-03 04:14:42 UTC

NP-MRD ID

NP0019040

Natural Product DOI

https://doi.org/10.57994/0010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Divirensol G

Provided By

NPAtlas

Description

Divirensol G is found in Trichoderma and Trichoderma virens. Based on a literature review very few articles have been published on 3-[(3aS,4S,5R,7aS)-7a-{[2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}-3-oxo-5-(propan-2-yl)-octahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107433D          

 80 83  0  0  0  0            999 V2000
   -6.3674    1.1294   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    0.2946   -1.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9672    0.8968   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.3159   -0.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9527   -0.2864   -0.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9277   -1.6061    0.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2989   -1.3169    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.6030    1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.1243    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.5774    3.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   -0.6314    4.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -1.6132    3.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5671   -0.4518    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2773    0.2192    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -0.3019    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -1.6198   -0.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2822   -0.0041   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8917    0.9742    1.4894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2194    1.6234    1.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3337    0.9184    0.8064 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3605    2.0094    0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7270    2.5640    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    1.5557   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.1170   -0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7278   -1.1746   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -1.7156   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506   -3.0600   -0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8701   -4.0114   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -1.2370   -2.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -1.9021   -2.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5458   -0.3007   -0.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1794   -0.1552   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6433    1.1136   -2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    1.8119   -0.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0496    1.6051   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3664   -0.7352   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.6139   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5654    1.3748    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    0.4016    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4556   -0.5024   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9790   -1.9347    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191   -2.5961    3.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4943   -1.4460    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.2363    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -2.1628   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -1.4556   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.9906    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.6688    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    0.0064    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    1.7510    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    2.7009    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    0.2551    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.7895   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    3.0168    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    3.3736    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.7649    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    0.5299    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    1.8086   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    2.1876    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3457   -1.3369   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    2.2473   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    2.5348   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 13  4  1  0  0  0  0
 36 21  1  0  0  0  0
 12  7  1  0  0  0  0
 40 21  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  6  0  0  0
  3 45  1  0  0  0  0
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  3 47  1  0  0  0  0
  4 48  1  1  0  0  0
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  6 51  1  0  0  0  0
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 12 53  1  0  0  0  0
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 35 77  1  0  0  0  0
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 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.3674    1.1294   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    0.2946   -1.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9672    0.8968   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.3159   -0.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9527   -0.2864   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277   -1.6061    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -1.3169    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.6030    1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.1243    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.5774    3.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   -0.6314    4.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -1.6132    3.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -0.4518    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1380   -0.3019    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0995   -1.2370   -2.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1213    2.7009    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    0.2551    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.7895   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    3.0168    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    3.3736    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.7649    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    0.5299    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    1.8086   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    2.1876    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    0.6432   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -1.7268    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -2.8901   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -3.3744    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -4.6827   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -0.0075   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.3369   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    2.2473   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    2.5348   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 13  4  1  0
 36 21  1  0
 12  7  1  0
 40 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  1
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  6
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  6
 29 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 35 77  1  0
 36 78  1  1
 40 79  1  0
 40 80  1  0
M  END


  Mrv1652307042107433D          

 80 83  0  0  0  0            999 V2000
   -6.3674    1.1294   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    0.2946   -1.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9672    0.8968   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.3159   -0.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9527   -0.2864   -0.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9277   -1.6061    0.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2989   -1.3169    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.6030    1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.1243    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.5774    3.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   -0.6314    4.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -1.6132    3.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5671   -0.4518    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2773    0.2192    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -0.3019    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -1.6198   -0.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1180   -2.4523    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086    0.4951    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    1.6399    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.0041   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    0.6609    0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8917    0.9742    1.4894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2194    1.6234    1.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3337    0.9184    0.8064 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3605    2.0094    0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7270    2.5640    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    1.5557   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.1170   -0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7278   -1.1746   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -1.7156   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506   -3.0600   -0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8701   -4.0114   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -1.2370   -2.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -1.9021   -2.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.0766   -2.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.3007   -0.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1794   -0.1552   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -1.0256   -2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.1136   -2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    1.8119   -0.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0496    1.6051   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    1.9652   -3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9480    0.5166   -3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664   -0.7352   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.6139   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    1.4798   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.0714   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    1.3748    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    0.4016    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4556   -0.5024   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353   -2.3584    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9790   -1.9347    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191   -2.5961    3.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581   -1.5896    3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -1.4460    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.2363    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -2.1628   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -1.4556   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.9906    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.6688    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    0.0064    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    1.7510    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    2.7009    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    0.2551    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.7895   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    3.0168    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    3.3736    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.7649    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    0.5299    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    1.8086   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    2.1876    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    0.6432   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -1.7268    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -2.8901   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -3.3744    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -4.6827   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -0.0075   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.3369   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    2.2473   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    2.5348   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 13  4  1  0  0  0  0
 36 21  1  0  0  0  0
 12  7  1  0  0  0  0
 40 21  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  6  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  1  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  6  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  6  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  1  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(\[H])[C@@]1([H])[C@]2([H])C(=O)OC([H])([H])[C@]2(OC(=O)C(=C(/[H])[C@@]2([H])C3=C(C([H])([H])OC3=O)C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H])C([H])([H])C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O10/c1-15(2)20-6-5-17-13-38-28(36)24(17)22(20)10-19(12-32)27(35)40-30-8-7-21(16(3)4)23(9-18(11-31)26(33)34)25(30)29(37)39-14-30/h9-10,15-16,20-23,25,31-32H,5-8,11-14H2,1-4H3,(H,33,34)/b18-9-,19-10+/t20-,21-,22-,23-,25-,30-/m1/s1

> <INCHI_KEY>
UEKOXTYTJRUVMS-KIHJTCAPSA-N

> <FORMULA>
C30H40O10

> <MOLECULAR_WEIGHT>
560.64

> <EXACT_MASS>
560.262147488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.26996927675715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[(3aS,4S,5R,7aS)-7a-{[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}-3-oxo-5-(propan-2-yl)-octahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.030475180333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.2980504752773

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1015773469699734

> <JCHEM_PKA_STRONGEST_BASIC>
-2.848985808003021

> <JCHEM_POLAR_SURFACE_AREA>
156.65999999999997

> <JCHEM_REFRACTIVITY>
144.5238

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[(3aS,4S,5R,7aS)-7a-{[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxy}-5-isopropyl-3-oxo-hexahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.3674    1.1294   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    0.2946   -1.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9672    0.8968   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.3159   -0.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9527   -0.2864   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277   -1.6061    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -1.3169    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.6030    1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.1243    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.5774    3.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   -0.6314    4.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -1.6132    3.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -0.4518    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2773    0.2192    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -0.3019    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -1.6198   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -2.4523    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086    0.4951    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    1.6399    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.0041   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    0.6609    0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8917    0.9742    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    1.6234    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    0.9184    0.8064 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3605    2.0094    0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7270    2.5640    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    1.5557   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.1170   -0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7278   -1.1746   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -1.7156   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506   -3.0600   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -4.0114   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -1.2370   -2.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -1.9021   -2.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.0766   -2.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.3007   -0.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1794   -0.1552   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -1.0256   -2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.1136   -2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    1.8119   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    1.6051   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9418    1.9652   -3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9480    0.5166   -3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664   -0.7352   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    1.6139   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    1.4798   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.0714   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    1.3748    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6004    0.4016    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4556   -0.5024   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353   -2.3584    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9790   -1.9347    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191   -2.5961    3.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581   -1.5896    3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -1.4460    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.2363    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -2.1628   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -1.4556   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.9906    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.6688    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    0.0064    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    1.7510    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    2.7009    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    0.2551    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.7895   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    3.0168    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    3.3736    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.7649    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    0.5299    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    1.8086   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    2.1876    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    0.6432   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -1.7268    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -2.8901   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -3.3744    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -4.6827   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -0.0075   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.3369   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    2.2473   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    2.5348   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 13  4  1  0
 36 21  1  0
 12  7  1  0
 40 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  1
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  6
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  6
 29 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 35 77  1  0
 36 78  1  1
 40 79  1  0
 40 80  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.367   1.129  -2.445  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.279   0.295  -1.768  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.967   0.897  -2.148  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.578   0.316  -0.291  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.953  -0.286  -0.118  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.928  -1.606   0.625  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.299  -1.317   1.949  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.187  -0.603   1.907  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.826  -0.124   3.236  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.826   0.577   3.529  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.840  -0.631   4.056  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.580  -1.613   3.353  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.567  -0.452   0.536  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.277   0.219   0.631  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.138  -0.302   0.212  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.973  -1.620  -0.412  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.118  -2.452   0.314  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.909   0.495   0.374  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.932   1.640   0.893  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.282  -0.004  -0.041  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.544   0.661   0.059  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.892   0.974   1.489  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.219   1.623   1.501  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.334   0.918   0.806  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.361   2.009   0.520  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.727   2.564   1.893  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.603   1.556  -0.147  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.990   0.117  -0.404  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.728  -1.175  -0.284  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.601  -1.716  -1.053  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.151  -3.060  -0.601  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.870  -4.011  -1.563  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.099  -1.237  -2.300  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.980  -1.902  -2.927  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.687  -0.077  -2.897  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.546  -0.301  -0.522  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.179  -0.155  -1.977  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.336  -1.026  -2.859  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.643   1.114  -2.146  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.649   1.812  -0.886  0.00  0.00           C+0
HETATM   41  H   UNK     0      -7.050   1.605  -1.706  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.942   1.965  -3.036  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.948   0.517  -3.186  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.366  -0.735  -2.188  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.556   1.614  -1.428  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.074   1.480  -3.110  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.256   0.071  -2.427  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.565   1.375   0.041  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.600   0.402   0.486  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.456  -0.502  -1.095  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.335  -2.358   0.075  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.979  -1.935   0.732  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.119  -2.596   3.643  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.658  -1.590   3.608  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.494  -1.446   0.082  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.204   1.236   1.079  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.868  -2.163  -0.666  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.419  -1.456  -1.392  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.667  -1.991   1.046  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.155   1.669   1.897  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.915   0.006   2.027  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.519   1.751   2.584  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.121   2.701   1.162  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.819   0.255   1.563  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.863   2.789  -0.056  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.729   3.017   1.904  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.017   3.374   2.167  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.635   1.765   2.651  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.902   0.530   0.108  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.654   1.809  -1.228  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.446   2.188   0.292  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.323   0.643  -1.301  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.440  -1.727   0.643  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.246  -2.890  -0.465  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.717  -3.374   0.364  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.209  -4.683  -1.218  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.156  -0.008  -3.755  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.346  -1.337  -0.184  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.649   2.247  -0.805  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.819   2.535  -0.821  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4   44                                             
CONECT    3    2   45   46   47                                             
CONECT    4    2    5   13   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7   53   54                                             
CONECT   13    8   14    4   55                                             
CONECT   14   13   15   56                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   57   58                                             
CONECT   17   16   59                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   36   40                                             
CONECT   22   21   23   60   61                                             
CONECT   23   22   24   62   63                                             
CONECT   24   23   25   28   64                                             
CONECT   25   24   26   27   65                                             
CONECT   26   25   66   67   68                                             
CONECT   27   25   69   70   71                                             
CONECT   28   24   29   36   72                                             
CONECT   29   28   30   73                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32   74   75                                             
CONECT   32   31   76                                                       
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   77                                                       
CONECT   36   28   37   21   78                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   21   79   80                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -6.3674    1.1294   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    0.2946   -1.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9672    0.8968   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.3159   -0.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9527   -0.2864   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277   -1.6061    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -1.3169    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.6030    1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.1243    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.5774    3.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   -0.6314    4.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5671   -0.4518    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8917    0.9742    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6026    1.5557   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4943   -1.4460    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.2363    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -2.1628   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3AS,4S,5R,7as)-7a-{[2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}-3-oxo-5-(propan-2-yl)-octahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoate	Generator

Chemical Formula

C₃₀H₄₀O₁₀

Average Mass

560.6400 Da

Monoisotopic Mass

560.26215 Da

IUPAC Name

(2Z)-3-[(3aS,4S,5R,7aS)-7a-{[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}-3-oxo-5-(propan-2-yl)-octahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid

Traditional Name

(2Z)-3-[(3aS,4S,5R,7aS)-7a-{[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxy}-5-isopropyl-3-oxo-hexahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@]2(COC(=O)[C@H]2[C@@H]1C=C(CO)C(O)=O)OC(=O)C(CO)=C[C@@H]1[C@H](CCC2=C1C(=O)OC2)C(C)C

InChI Identifier

InChI=1S/C30H40O10/c1-15(2)20-6-5-17-13-38-28(36)24(17)22(20)10-19(12-32)27(35)40-30-8-7-21(16(3)4)23(9-18(11-31)26(33)34)25(30)29(37)39-14-30/h9-10,15-16,20-23,25,31-32H,5-8,11-14H2,1-4H3,(H,33,34)/t20-,21-,22-,23-,25-,30-/m1/s1

InChI Key

UEKOXTYTJRUVMS-KIHJTCAPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma	NPAtlas	30596497
Trichoderma virens	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.52	ALOGPS
logP	3.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.52 m³·mol⁻¹	ChemAxon
Polarizability	59.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA024971

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720746

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Divirensol G (NP0019040)

MOL for NP0019040 (Divirensol G)

3D MOL for NP0019040 (Divirensol G)

3D SDF for NP0019040 (Divirensol G)

3D-SDF for NP0019040 (Divirensol G)

PDB for NP0019040 (Divirensol G)

3D PDB for NP0019040 (Divirensol G)

SMILES for NP0019040 (Divirensol G)

INCHI for NP0019040 (Divirensol G)

Structure for NP0019040 (Divirensol G)

3D Structure for NP0019040 (Divirensol G)