NP-MRD: Showing NP-Card for gamma-amplexichromanol (NP0043009)

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Record Information

Version

1.0

Created at

2021-06-21 00:31:52 UTC

Updated at

2021-06-30 00:18:26 UTC

NP-MRD ID

NP0043009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gamma-amplexichromanol

Provided By

JEOL Database JEOL Logo

Description

Gamma-Amplexichromanol belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain. gamma-amplexichromanol is found in Garcinia amplexicaulis. It was first documented in 2013 (PMID: 24245984). Based on a literature review very few articles have been published on gamma-Amplexichromanol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102313D          

 74 75  0  0  0  0            999 V2000
   -0.3658    4.2650    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    3.2011    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.5797    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.7633    3.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1731    1.4441    4.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3148    0.7941    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.4830    4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.2987    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.7631    1.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4963   -0.2125    0.4892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4566   -0.3989   -0.7175 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8238   -0.9041   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    0.8641   -1.5680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3441    1.3436   -2.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5408    0.1880   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.4395   -3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.6187   -3.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -0.2975   -4.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -1.9517   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.0698   -4.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -2.2178   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -3.6365   -2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -1.1385   -2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.4563   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    2.8647    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8898    1.8967   -0.7272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7584    0.4874   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.6001   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.6191   -1.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2382   -1.3904   -2.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -1.9230    0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7761   -2.8434   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    3.9147    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    5.1677    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    4.5641    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    1.8423    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    3.4956    3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6290    0.7025    4.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    1.6432    5.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.1862    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.2731    5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.9944    3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.2148    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.2874    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.6274    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.0913    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -1.1933    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -1.1732   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -1.8150    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -0.1557    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.6717   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.6236   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    2.0579   -2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    1.8681   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.4583   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.7651   -4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -2.7086   -5.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -3.5828   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -3.7912   -4.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -3.9944   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -3.7249   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -4.3013   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    2.4538    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    3.7982   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    2.2208   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.9463   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    0.3677    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.3725   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -1.0713   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.2311   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -2.3138    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.8633    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.5301   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  2  0  0  0  0
  8  6  2  0  0  0  0
 21 19  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  3  1  0  0  0  0
 14 13  1  0  0  0  0
  3  2  2  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 24  1  0  0  0  0
  6  7  1  0  0  0  0
 23 15  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
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 17 16  1  0  0  0  0
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 28 31  1  0  0  0  0
 16 15  2  0  0  0  0
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 10  9  1  0  0  0  0
 29 30  1  0  0  0  0
 19 17  2  0  0  0  0
 31 32  1  0  0  0  0
  9  8  1  0  0  0  0
 19 20  1  0  0  0  0
 16 56  1  0  0  0  0
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 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 18 57  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  8 44  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  3 36  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
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 27 68  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 32 74  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
   -0.3658    4.2650    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    3.2011    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.5797    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.7633    3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    1.4441    4.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.7941    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.4830    4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.2987    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.7631    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -0.2125    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -0.3989   -0.7175 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3441    1.3436   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.1880   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.4395   -3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.6187   -3.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0235   -1.9517   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.0698   -4.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -2.2178   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -3.6365   -2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  2  0
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 19 20  1  0
 16 56  1  0
 14 54  1  0
 14 55  1  0
 13 52  1  0
 13 53  1  0
 18 57  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 10 47  1  0
 10 48  1  0
  9 45  1  0
  9 46  1  0
  8 44  1  0
  5 39  1  0
  5 40  1  0
  4 37  1  0
  4 38  1  0
  3 36  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 31 72  1  0
 31 73  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 32 74  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END


  Mrv1652306212102313D          

 74 75  0  0  0  0            999 V2000
   -0.3658    4.2650    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    3.2011    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.5797    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.7633    3.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1731    1.4441    4.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3148    0.7941    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.4830    4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.2987    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.7631    1.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4963   -0.2125    0.4892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4566   -0.3989   -0.7175 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8238   -0.9041   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    0.8641   -1.5680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3441    1.3436   -2.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5408    0.1880   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.4395   -3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.6187   -3.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -0.2975   -4.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -1.9517   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.0698   -4.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -2.2178   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -3.6365   -2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -1.1385   -2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.4563   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    2.8647    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8898    1.8967   -0.7272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7584    0.4874   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.6001   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.6191   -1.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2382   -1.3904   -2.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -1.9230    0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7761   -2.8434   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    3.9147    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    5.1677    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    4.5641    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    1.8423    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    3.4956    3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    3.1805    4.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    0.7025    4.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    1.6432    5.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.1862    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.2731    5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.9944    3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.2148    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.2874    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.6274    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.0913    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -1.1933    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -1.1732   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -1.8150    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -0.1557    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.6717   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.6236   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    2.0579   -2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    1.8681   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.4583   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.7651   -4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -2.7086   -5.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -3.5828   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -3.7912   -4.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -3.9944   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -3.7249   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -4.3013   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    2.4538    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    3.7982   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    2.2208   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.9463   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    0.3677    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.3725   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -1.0713   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.2311   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -2.3138    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.8633    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.5301   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  2  0  0  0  0
  8  6  2  0  0  0  0
 21 19  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  3  1  0  0  0  0
 14 13  1  0  0  0  0
  3  2  2  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 24  1  0  0  0  0
  6  7  1  0  0  0  0
 23 15  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 17 16  1  0  0  0  0
 27 28  2  3  0  0  0
 11 10  1  0  0  0  0
 28 31  1  0  0  0  0
 16 15  2  0  0  0  0
 28 29  1  0  0  0  0
 10  9  1  0  0  0  0
 29 30  1  0  0  0  0
 19 17  2  0  0  0  0
 31 32  1  0  0  0  0
  9  8  1  0  0  0  0
 19 20  1  0  0  0  0
 16 56  1  0  0  0  0
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 14 55  1  0  0  0  0
 13 52  1  0  0  0  0
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 22 61  1  0  0  0  0
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 22 63  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 45  1  0  0  0  0
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  4 37  1  0  0  0  0
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  3 36  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
  7 41  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
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 27 68  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 32 74  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O4/c1-20(11-7-13-24(18-29)19-30)9-6-10-21(2)12-8-15-28(5)16-14-25-17-26(31)22(3)23(4)27(25)32-28/h9,12-13,17,29-31H,6-8,10-11,14-16,18-19H2,1-5H3/b20-9+,21-12+/t28-/m1/s1

> <INCHI_KEY>
ANARYCKWNGFEKA-IAAPYCHFSA-N

> <FORMULA>
C28H42O4

> <MOLECULAR_WEIGHT>
442.64

> <EXACT_MASS>
442.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.88779230584473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dien-1-ylidene]propane-1,3-diol

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
6.2160151133333335

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.796078136951401

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.470401796196729

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7563320448458324

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
136.4323

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dien-1-ylidene]propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
   -0.3658    4.2650    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    3.2011    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.5797    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.7633    3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    1.4441    4.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.7941    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.4830    4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.2987    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.7631    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -0.2125    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -0.3989   -0.7175 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8238   -0.9041   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    0.8641   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.3436   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.1880   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.4395   -3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.6187   -3.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -0.2975   -4.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -1.9517   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.0698   -4.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -2.2178   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -3.6365   -2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -1.1385   -2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.4563   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    2.8647    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.8967   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.4874   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.6001   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.6191   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -1.3904   -2.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -1.9230    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -2.8434   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    3.9147    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    5.1677    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    4.5641    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    1.8423    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    3.4956    3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    3.1805    4.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    0.7025    4.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    1.6432    5.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.1862    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.2731    5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.9944    3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.2148    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.2874    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.6274    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.0913    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -1.1933    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -1.1732   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -1.8150    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -0.1557    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.6717   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.6236   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    2.0579   -2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    1.8681   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.4583   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.7651   -4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -2.7086   -5.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -3.5828   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -3.7912   -4.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -3.9944   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -3.7249   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -4.3013   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    2.4538    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    3.7982   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    2.2208   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.9463   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    0.3677    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.3725   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -1.0713   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.2311   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -2.3138    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.8633    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.5301   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  2  0
  8  6  2  0
 21 19  1  0
  6  5  1  0
 23 24  1  0
  5  4  1  0
 15 14  1  0
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 31 32  1  0
  9  8  1  0
 19 20  1  0
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 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.366   4.265   1.005  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.350   3.201   1.413  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.373   2.580   2.610  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.445   2.763   3.785  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.173   1.444   4.293  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.315   0.794   3.516  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.806  -0.483   4.152  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.837   1.299   2.381  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.981   0.763   1.564  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.496  -0.213   0.489  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.457  -0.399  -0.718  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.824  -0.904  -0.232  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.665   0.864  -1.568  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.344   1.344  -2.149  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.541   0.188  -2.672  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.397   0.440  -3.431  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.364  -0.619  -3.911  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.535  -0.298  -4.538  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.024  -1.952  -3.726  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.761  -3.070  -4.361  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.149  -2.218  -2.913  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.592  -3.636  -2.652  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.884  -1.139  -2.375  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.941  -1.456  -1.558  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.393   2.865   0.356  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.890   1.897  -0.727  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.758   0.487  -0.211  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.480  -0.600  -0.554  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.613  -0.619  -1.548  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.238  -1.390  -2.688  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.203  -1.923   0.111  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.776  -2.843  -0.884  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.249   3.915   0.170  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.898   5.168   0.686  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.311   4.564   1.808  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.158   1.842   2.783  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.344   3.496   3.598  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.052   3.180   4.599  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.629   0.703   4.407  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.553   1.643   5.304  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.975  -1.186   4.273  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.229  -0.273   5.140  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.573  -0.994   3.565  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.422   2.215   1.971  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.734   0.287   2.202  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.481   1.627   1.114  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.505   0.091   0.133  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.320  -1.193   0.954  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.463  -1.173  -1.081  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.711  -1.815   0.367  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.351  -0.156   0.368  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.144   1.672  -1.005  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.337   0.624  -2.404  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.545   2.058  -2.957  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.762   1.868  -1.382  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.076   1.458  -3.630  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.241  -0.765  -4.034  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.427  -2.709  -5.151  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.369  -3.583  -3.610  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.087  -3.791  -4.834  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.202  -3.994  -3.487  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.176  -3.725  -1.730  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.732  -4.301  -2.523  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.296   2.454   0.826  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.715   3.798  -0.124  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.914   2.221  -1.107  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.571   1.946  -1.581  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.964   0.368   0.527  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.902   0.373  -1.899  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.505  -1.071  -1.102  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.891  -2.231  -2.317  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.112  -2.314   0.579  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.430  -1.863   0.884  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.893  -2.530  -1.161  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   25                                                  
CONECT    3    4    2   36                                                  
CONECT    4    5    3   37   38                                             
CONECT    5    6    4   39   40                                             
CONECT    6    8    5    7                                                  
CONECT    7    6   41   42   43                                             
CONECT    8    6    9   44                                                  
CONECT    9   10    8   45   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   13   12   24   10                                             
CONECT   12   11   49   50   51                                             
CONECT   13   14   11   52   53                                             
CONECT   14   15   13   54   55                                             
CONECT   15   14   23   16                                                  
CONECT   16   17   15   56                                                  
CONECT   17   18   16   19                                                  
CONECT   18   17   57                                                       
CONECT   19   21   17   20                                                  
CONECT   20   19   58   59   60                                             
CONECT   21   23   19   22                                                  
CONECT   22   21   61   62   63                                             
CONECT   23   21   24   15                                                  
CONECT   24   23   11                                                       
CONECT   25    2   26   64   65                                             
CONECT   26   25   27   66   67                                             
CONECT   27   26   28   68                                                  
CONECT   28   27   31   29                                                  
CONECT   29   28   30   69   70                                             
CONECT   30   29   71                                                       
CONECT   31   28   32   72   73                                             
CONECT   32   31   74                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
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   -1.3499    3.2011    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.5797    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.7633    3.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    1.4441    4.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    0.7941    3.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.4830    4.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.2987    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.7631    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -0.2125    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -0.3989   -0.7175 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8238   -0.9041   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    0.8641   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.3436   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.1880   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.4395   -3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.6187   -3.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -0.2975   -4.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -1.9517   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -3.0698   -4.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -2.2178   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -3.6365   -2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -1.1385   -2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.4563   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    2.8647    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.8967   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.4874   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.6001   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.6191   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -1.3904   -2.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -1.9230    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -2.8434   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    3.9147    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    5.1677    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    4.5641    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    1.8423    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    3.4956    3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    3.1805    4.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    0.7025    4.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    1.6432    5.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.1862    4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.2731    5.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.9944    3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.2148    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.2874    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.6274    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.0913    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -1.1933    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -1.1732   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -1.8150    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -0.1557    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.6717   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.6236   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    2.0579   -2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    1.8681   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    1.4583   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.7651   -4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -2.7086   -5.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -3.5828   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -3.7912   -4.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -3.9944   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -3.7249   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -4.3013   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    2.4538    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    3.7982   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    2.2208   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.9463   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    0.3677    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.3725   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -1.0713   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.2311   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -2.3138    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -1.8633    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.5301   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  2  0
  8  6  2  0
 21 19  1  0
  6  5  1  0
 23 24  1  0
  5  4  1  0
 15 14  1  0
  4  3  1  0
 14 13  1  0
  3  2  2  0
 13 11  1  0
 11 12  1  1
 11 24  1  0
  6  7  1  0
 23 15  1  0
  2  1  1  0
 17 18  1  0
  2 25  1  0
 25 26  1  0
 21 22  1  0
 26 27  1  0
 17 16  1  0
 27 28  2  3
 11 10  1  0
 28 31  1  0
 16 15  2  0
 28 29  1  0
 10  9  1  0
 29 30  1  0
 19 17  2  0
 31 32  1  0
  9  8  1  0
 19 20  1  0
 16 56  1  0
 14 54  1  0
 14 55  1  0
 13 52  1  0
 13 53  1  0
 18 57  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 10 47  1  0
 10 48  1  0
  9 45  1  0
  9 46  1  0
  8 44  1  0
  5 39  1  0
  5 40  1  0
  4 37  1  0
  4 38  1  0
  3 36  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 31 72  1  0
 31 73  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 32 74  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₄

Average Mass

442.6400 Da

Monoisotopic Mass

442.30831 Da

IUPAC Name

2-[(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dien-1-ylidene]propane-1,3-diol

Traditional Name

2-[(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dien-1-ylidene]propane-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H42O4/c1-20(11-7-13-24(18-29)19-30)9-6-10-21(2)12-8-15-28(5)16-14-25-17-26(31)22(3)23(4)27(25)32-28/h9,12-13,17,29-31H,6-8,10-11,14-16,18-19H2,1-5H3/b20-9+,21-12+/t28-/m1/s1

InChI Key

ANARYCKWNGFEKA-IAAPYCHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia amplexicaulis	JEOL database	Lavaud, A., et al, J. Nat. Prod. 76, 2246 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocotrienols

Alternative Parents

Substituents

Tocotrienol
Diterpenoid
Long chain fatty alcohol
Chromane
Benzopyran
1-benzopyran
Fatty alcohol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.8	ALOGPS
logP	6.22	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	136.43 m³·mol⁻¹	ChemAxon
Polarizability	50.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31129891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73603969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lavaud A, Richomme P, Litaudon M, Andriantsitohaina R, Guilet D: Antiangiogenic tocotrienol derivatives from Garcinia amplexicaulis. J Nat Prod. 2013 Dec 27;76(12):2246-52. doi: 10.1021/np400598y. Epub 2013 Nov 18. [PubMed:24245984 ]
Lavaud, A., et al. (2013). Lavaud, A., et al, J. Nat. Prod. 76, 2246 (2013). J. Nat. Prod..

Showing NP-Card for gamma-amplexichromanol (NP0043009)

MOL for NP0043009 (gamma-amplexichromanol)

3D MOL for NP0043009 (gamma-amplexichromanol)

3D SDF for NP0043009 (gamma-amplexichromanol)

3D-SDF for NP0043009 (gamma-amplexichromanol)

PDB for NP0043009 (gamma-amplexichromanol)

3D PDB for NP0043009 (gamma-amplexichromanol)

SMILES for NP0043009 (gamma-amplexichromanol)

INCHI for NP0043009 (gamma-amplexichromanol)

Structure for NP0043009 (gamma-amplexichromanol)

3D Structure for NP0043009 (gamma-amplexichromanol)