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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:40:46 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036526

Secondary Accession Numbers

HMDB36526

Metabolite Identification

Common Name

Myricanol 5-(6-galloylglucoside)

Description

Myricanol 5-(6-galloylglucoside) belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Based on a literature review a significant number of articles have been published on Myricanol 5-(6-galloylglucoside).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309112D          

 48 52  0  0  1  0            999 V2000
    7.9681   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    1.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    2.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1392    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  0  0  0  0
  2 21  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 42  1  0  0  0  0
  9 33  1  0  0  0  0
  9 43  1  0  0  0  0
 10 37  1  0  0  0  0
 11 39  2  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

HMDB0036526
     RDKit          3D
Myricanol 5-(6-galloylglucoside)
 88 92  0  0  0  0  0  0  0  0999 V2000
   -1.1989   -3.9245   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -2.8681   -0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.5451   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.8935   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    0.4619   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    1.2112   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.6356   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.4143    0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    2.1305   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    1.6144   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    2.2249   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    2.3162   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.0991   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    0.1175    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.2814    1.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.1319    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251   -1.3834    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427   -2.5453    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975   -2.8253   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -3.5145    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2234   -4.6809    1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -3.2810    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -4.2748    2.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -2.1024    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    3.5672   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    4.2697   -1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    4.4004   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    5.5640   -1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    3.5834    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    3.6516    1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.7541   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2420    1.1492    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2339    4.6890    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    6.3101   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1559   -0.2233    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838   -0.7848    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0056   -1.9490   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5353   -2.6657    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -3.4322   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -3.6696   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -2.5448   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.5421    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
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  7 31  2  0
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  6 34  1  0
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 48 88  1  0
M  END


  Mrv0541 05061309112D          

 48 52  0  0  1  0            999 V2000
    7.9681   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    1.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    2.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1392    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1406    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  0  0  0  0
  2 21  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 42  1  0  0  0  0
  9 33  1  0  0  0  0
  9 43  1  0  0  0  0
 10 37  1  0  0  0  0
 11 39  2  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036526

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3

> <INCHI_KEY>
PXTKHOHAJHGCKB-UHFFFAOYSA-N

> <FORMULA>
C34H40O14

> <MOLECULAR_WEIGHT>
672.673

> <EXACT_MASS>
672.241805988

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
67.83668167254996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.4137754676666674

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.78603810635038

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.098980234312151

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6891361697500304

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
168.94619999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036526
     RDKit          3D
Myricanol 5-(6-galloylglucoside)
 88 92  0  0  0  0  0  0  0  0999 V2000
   -1.1989   -3.9245   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -2.8681   -0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.5451   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.8935   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    0.4619   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    1.2112   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.6356   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.4143    0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    2.1305   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    1.6144   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    2.2249   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    2.3162   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.0991   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    0.1175    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.2814    1.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.1319    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251   -1.3834    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427   -2.5453    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975   -2.8253   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -3.5145    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2234   -4.6809    1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -3.2810    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -4.2748    2.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -2.1024    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    3.5672   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    4.2697   -1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    4.4004   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    5.5640   -1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    3.5834    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    3.6516    1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.7541   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.2567   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -1.2698   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    2.5572    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    2.4837    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    2.3404    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    1.1492    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257    0.5166    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    0.3621   -0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356   -0.5826    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777   -1.9469    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -2.3399   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644   -3.0020   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196   -3.1382   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -2.5795   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -2.7029   -2.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.9461   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -1.8186    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -4.8731   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -3.7105    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -4.1250    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    0.9751   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    2.0618   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    1.5676   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.0383    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    2.8078   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -0.6292   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265   -2.1292   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927   -5.3695    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -4.1322    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -1.9291    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    3.4687   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    4.6210   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    4.6890    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    6.3101   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    3.9875   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    3.2667    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -0.4513   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.1461   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -2.2327   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    3.4306   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    2.7262    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    3.4113    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    1.6370    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    2.5770   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    3.2738    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550    1.5749    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    0.4251    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081    1.3973    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    0.6480   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1559   -0.2233    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838   -0.7848    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0056   -1.9490   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5353   -2.6657    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -3.4322   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -3.6696   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -2.5448   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.5421    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
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 48 88  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      14.874  -2.034   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      17.596  -2.034   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.874  -6.749   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.152  -5.177   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.596  -5.177   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.791  -2.820   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.219   4.169   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.901  -0.479   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.901   2.632   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.901   4.141   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.430  -0.463   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.987  -2.034   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.708  -6.749   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.987  -5.177   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.874  -5.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.513  -4.392   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.235  -4.392   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.513  -2.820   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.235  -2.820   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.152  -2.034   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.596  -0.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.929   0.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.263  -0.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.596   0.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.596   1.847   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.660   3.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.596   4.926   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.596   6.466   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.262   0.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.929   1.847   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.596   2.617   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.263   7.236   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.262   1.847   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.596   4.156   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.929   6.466   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.929   4.926   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.262   4.926   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.596   7.236   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.430  -2.034   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.262   6.466   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.069  -2.820   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.540   0.307   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.540   1.847   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.069  -4.392   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.708  -2.034   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.347  -2.820   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.708  -5.177   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.347  -4.392   0.000  0.00  0.00           C+0
CONECT    1   18   19                                                       
CONECT    2   19   21                                                       
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   20   39                                                       
CONECT    7   27                                                            
CONECT    8   29   42                                                       
CONECT    9   33   43                                                       
CONECT   10   37                                                            
CONECT   11   39                                                            
CONECT   12   46                                                            
CONECT   13   47                                                            
CONECT   14   48                                                            
CONECT   15    3   16   17                                                  
CONECT   16    4   15   18                                                  
CONECT   17    5   15   19                                                  
CONECT   18    1   16   20                                                  
CONECT   19    1    2   17                                                  
CONECT   20    6   18                                                       
CONECT   21    2   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27    7   26   28                                                  
CONECT   28   27   32                                                       
CONECT   29    8   21   33                                                  
CONECT   30   22   31                                                       
CONECT   31   30   33   34                                                  
CONECT   32   28   35                                                       
CONECT   33    9   29   31                                                  
CONECT   34   31   36   37                                                  
CONECT   35   32   36   38                                                  
CONECT   36   34   35                                                       
CONECT   37   10   34   40                                                  
CONECT   38   35   40                                                       
CONECT   39    6   11   41                                                  
CONECT   40   37   38                                                       
CONECT   41   39   44   45                                                  
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   41   47                                                       
CONECT   45   41   46                                                       
CONECT   46   12   45   48                                                  
CONECT   47   13   44   48                                                  
CONECT   48   14   46   47                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0036526
HETATM    1  C1  UNL     1      -1.199  -3.925  -0.077  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.095  -2.868  -0.975  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.309  -1.545  -0.726  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.506  -0.894  -0.848  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.768   0.462  -0.616  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.719   1.211  -0.178  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.464   0.636  -0.024  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.615   1.414   0.411  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.487   2.130  -0.397  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.773   1.614  -0.235  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.708   2.225  -1.018  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.089   2.316  -0.459  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.702   1.099  -0.194  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.332   0.117   0.669  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.299   0.281   1.354  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.077  -1.132   0.846  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.225  -1.383   0.124  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.943  -2.545   0.269  1.00  0.00           C  
HETATM   19  O6  UNL     1       9.098  -2.825  -0.441  1.00  0.00           O  
HETATM   20  C14 UNL     1       7.505  -3.515   1.175  1.00  0.00           C  
HETATM   21  O7  UNL     1       8.223  -4.681   1.321  1.00  0.00           O  
HETATM   22  C15 UNL     1       6.363  -3.281   1.903  1.00  0.00           C  
HETATM   23  O8  UNL     1       5.968  -4.275   2.792  1.00  0.00           O  
HETATM   24  C16 UNL     1       5.670  -2.102   1.730  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.286   3.567  -1.564  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.474   4.270  -1.868  1.00  0.00           O  
HETATM   27  C18 UNL     1       2.532   4.400  -0.579  1.00  0.00           C  
HETATM   28  O10 UNL     1       2.081   5.564  -1.153  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.436   3.583   0.058  1.00  0.00           C  
HETATM   30  O11 UNL     1       1.485   3.652   1.451  1.00  0.00           O  
HETATM   31  C20 UNL     1      -0.252  -0.754  -0.306  1.00  0.00           C  
HETATM   32  O12 UNL     1       1.012  -1.257  -0.145  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.865  -1.270  -1.293  1.00  0.00           C  
HETATM   34  C22 UNL     1      -1.942   2.557   0.520  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.101   2.484   1.518  1.00  0.00           C  
HETATM   36  C24 UNL     1      -4.496   2.340   0.965  1.00  0.00           C  
HETATM   37  C25 UNL     1      -5.242   1.149   1.510  1.00  0.00           C  
HETATM   38  C26 UNL     1      -6.326   0.517   0.676  1.00  0.00           C  
HETATM   39  O13 UNL     1      -6.074   0.362  -0.659  1.00  0.00           O  
HETATM   40  C27 UNL     1      -7.136  -0.583   1.267  1.00  0.00           C  
HETATM   41  C28 UNL     1      -7.178  -1.947   0.607  1.00  0.00           C  
HETATM   42  C29 UNL     1      -5.902  -2.340  -0.124  1.00  0.00           C  
HETATM   43  C30 UNL     1      -6.064  -3.002  -1.340  1.00  0.00           C  
HETATM   44  C31 UNL     1      -5.020  -3.138  -2.287  1.00  0.00           C  
HETATM   45  C32 UNL     1      -3.760  -2.579  -2.016  1.00  0.00           C  
HETATM   46  O14 UNL     1      -2.797  -2.703  -2.928  1.00  0.00           O  
HETATM   47  C33 UNL     1      -3.686  -1.946  -0.801  1.00  0.00           C  
HETATM   48  C34 UNL     1      -4.685  -1.819   0.170  1.00  0.00           C  
HETATM   49  H1  UNL     1      -1.531  -4.873  -0.581  1.00  0.00           H  
HETATM   50  H2  UNL     1      -1.816  -3.711   0.818  1.00  0.00           H  
HETATM   51  H3  UNL     1      -0.162  -4.125   0.318  1.00  0.00           H  
HETATM   52  H4  UNL     1      -3.724   0.975  -1.018  1.00  0.00           H  
HETATM   53  H5  UNL     1       1.244   2.062  -1.470  1.00  0.00           H  
HETATM   54  H6  UNL     1       3.807   1.568  -1.942  1.00  0.00           H  
HETATM   55  H7  UNL     1       5.165   3.038   0.390  1.00  0.00           H  
HETATM   56  H8  UNL     1       5.714   2.808  -1.266  1.00  0.00           H  
HETATM   57  H9  UNL     1       7.554  -0.629  -0.572  1.00  0.00           H  
HETATM   58  H10 UNL     1       9.426  -2.129  -1.103  1.00  0.00           H  
HETATM   59  H11 UNL     1       7.893  -5.369   1.980  1.00  0.00           H  
HETATM   60  H12 UNL     1       5.132  -4.132   3.341  1.00  0.00           H  
HETATM   61  H13 UNL     1       4.768  -1.929   2.313  1.00  0.00           H  
HETATM   62  H14 UNL     1       2.749   3.469  -2.528  1.00  0.00           H  
HETATM   63  H15 UNL     1       4.486   4.621  -2.770  1.00  0.00           H  
HETATM   64  H16 UNL     1       3.234   4.689   0.248  1.00  0.00           H  
HETATM   65  H17 UNL     1       2.146   6.310  -0.516  1.00  0.00           H  
HETATM   66  H18 UNL     1       0.460   3.988  -0.267  1.00  0.00           H  
HETATM   67  H19 UNL     1       2.322   3.267   1.814  1.00  0.00           H  
HETATM   68  H20 UNL     1       1.639  -0.451  -1.980  1.00  0.00           H  
HETATM   69  H21 UNL     1       2.938  -1.146  -0.982  1.00  0.00           H  
HETATM   70  H22 UNL     1       1.819  -2.233  -1.826  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.994   3.431  -0.078  1.00  0.00           H  
HETATM   72  H24 UNL     1      -1.062   2.726   1.212  1.00  0.00           H  
HETATM   73  H25 UNL     1      -3.029   3.411   2.094  1.00  0.00           H  
HETATM   74  H26 UNL     1      -2.870   1.637   2.237  1.00  0.00           H  
HETATM   75  H27 UNL     1      -4.641   2.577  -0.081  1.00  0.00           H  
HETATM   76  H28 UNL     1      -5.041   3.274   1.446  1.00  0.00           H  
HETATM   77  H29 UNL     1      -5.755   1.575   2.470  1.00  0.00           H  
HETATM   78  H30 UNL     1      -4.553   0.425   1.988  1.00  0.00           H  
HETATM   79  H31 UNL     1      -7.108   1.397   0.643  1.00  0.00           H  
HETATM   80  H32 UNL     1      -6.756   0.648  -1.278  1.00  0.00           H  
HETATM   81  H33 UNL     1      -8.156  -0.223   1.503  1.00  0.00           H  
HETATM   82  H34 UNL     1      -6.684  -0.785   2.285  1.00  0.00           H  
HETATM   83  H35 UNL     1      -8.006  -1.949  -0.187  1.00  0.00           H  
HETATM   84  H36 UNL     1      -7.535  -2.666   1.329  1.00  0.00           H  
HETATM   85  H37 UNL     1      -7.041  -3.432  -1.565  1.00  0.00           H  
HETATM   86  H38 UNL     1      -5.195  -3.670  -3.209  1.00  0.00           H  
HETATM   87  H39 UNL     1      -1.938  -2.545  -3.235  1.00  0.00           H  
HETATM   88  H40 UNL     1      -4.430  -1.542   1.273  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   47
CONECT    5    6    6   52
CONECT    6    7   34
CONECT    7    8   31   31
CONECT    8    9
CONECT    9   10   29   53
CONECT   10   11
CONECT   11   12   25   54
CONECT   12   13   55   56
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   24
CONECT   17   18   57
CONECT   18   19   20   20
CONECT   19   58
CONECT   20   21   22
CONECT   21   59
CONECT   22   23   24   24
CONECT   23   60
CONECT   24   61
CONECT   25   26   27   62
CONECT   26   63
CONECT   27   28   29   64
CONECT   28   65
CONECT   29   30   66
CONECT   30   67
CONECT   31   32
CONECT   32   33
CONECT   33   68   69   70
CONECT   34   35   71   72
CONECT   35   36   73   74
CONECT   36   37   75   76
CONECT   37   38   77   78
CONECT   38   39   40   79
CONECT   39   80
CONECT   40   41   81   82
CONECT   41   42   83   84
CONECT   42   43   48   48
CONECT   43   44   44   85
CONECT   44   45   86
CONECT   45   46   47   47
CONECT   46   87
CONECT   47   48
CONECT   48   88
END

HMDB0036526
     RDKit          3D
Myricanol 5-(6-galloylglucoside)
 88 92  0  0  0  0  0  0  0  0999 V2000
   -1.1989   -3.9245   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -2.8681   -0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.5451   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.8935   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    0.4619   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    1.2112   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.6356   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.4143    0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    2.1305   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    1.6144   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    2.2249   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    2.3162   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.0991   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    0.1175    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.2814    1.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.1319    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251   -1.3834    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427   -2.5453    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975   -2.8253   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -3.5145    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2234   -4.6809    1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -3.2810    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -4.2748    2.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -2.1024    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    3.5672   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    4.2697   -1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    4.4004   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    5.5640   -1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    3.5834    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    3.6516    1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.7541   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.2567   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -1.2698   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    2.5572    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    2.4837    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    2.3404    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    1.1492    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257    0.5166    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    0.3621   -0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356   -0.5826    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777   -1.9469    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -2.3399   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644   -3.0020   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196   -3.1382   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -2.5795   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -2.7029   -2.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.9461   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -1.8186    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -4.8731   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -3.7105    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -4.1250    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    0.9751   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    2.0618   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    1.5676   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.0383    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    2.8078   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -0.6292   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265   -2.1292   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927   -5.3695    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -4.1322    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -1.9291    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    3.4687   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    4.6210   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    4.6890    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    6.3101   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    3.9875   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    3.2667    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -0.4513   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.1461   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -2.2327   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    3.4306   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    2.7262    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    3.4113    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    1.6370    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    2.5770   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    3.2738    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550    1.5749    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    0.4251    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081    1.3973    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    0.6480   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1559   -0.2233    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838   -0.7848    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0056   -1.9490   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5353   -2.6657    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -3.4322   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -3.6696   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -2.5448   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.5421    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₄₀O₁₄

Average Molecular Weight

672.673

Monoisotopic Molecular Weight

672.241805988

IUPAC Name

[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

113204-18-5

SMILES

COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

InChI Identifier

InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3

InChI Key

PXTKHOHAJHGCKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Anisole
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036526)
Cell membrane (HMDB: HMDB0036526)

Source

Exogenous

Exogenous (HMDB: HMDB0036526)

Food

Food (HMDB: HMDB0036526)

Endogenous

Plant

Plant (HMDB: HMDB0036526)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036526)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	267 - 269 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.41	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.95 m³·mol⁻¹	ChemAxon
Polarizability	67.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	247.455	31661259
DarkChem	[M-H]-	242.376	31661259
DeepCCS	[M+H]+	254.409	30932474
DeepCCS	[M-H]-	252.584	30932474
DeepCCS	[M-2H]-	285.827	30932474
DeepCCS	[M+Na]+	260.015	30932474
AllCCS	[M+H]+	245.8	32859911
AllCCS	[M+H-H2O]+	245.1	32859911
AllCCS	[M+NH4]+	246.3	32859911
AllCCS	[M+Na]+	246.5	32859911
AllCCS	[M-H]-	232.8	32859911
AllCCS	[M+Na-2H]-	235.9	32859911
AllCCS	[M+HCOO]-	239.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.96 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7045 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.85 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	103.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2395.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	164.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	132.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	643.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	537.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	508.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	900.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	562.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1601.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	336.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	193.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	163.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricanol 5-(6-galloylglucoside)	COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1	5574.4	Standard polar	33892256
Myricanol 5-(6-galloylglucoside)	COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1	5331.6	Standard non polar	33892256
Myricanol 5-(6-galloylglucoside)	COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1	5815.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-5942416000-0f5c88ea3cb18de62586	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-(6-galloylglucoside) GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 10V, Positive-QTOF	splash10-0a4i-0209115000-c2869ee3b4616562a4a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 20V, Positive-QTOF	splash10-052f-0109000000-e2642df9dae01d072e41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 40V, Positive-QTOF	splash10-0zg3-0519000000-351bfdcb47bc19a34320	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 10V, Negative-QTOF	splash10-01b9-0916006000-38a87adfef1800d669b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 20V, Negative-QTOF	splash10-066r-0907001000-d0715cd66192b613de65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 40V, Negative-QTOF	splash10-066u-1729000000-5e2180bd84399afed8f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 10V, Negative-QTOF	splash10-00di-0101019000-bcf101677a891061514d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 20V, Negative-QTOF	splash10-0udr-0903224000-2d60b28d16daaf5a70c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 40V, Negative-QTOF	splash10-00mo-0309000000-e6dee83140da154e985f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 10V, Positive-QTOF	splash10-052f-0209002000-bfaf6a84a83b17306ab2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 20V, Positive-QTOF	splash10-0zg0-0914207000-36cb52fbba2d1b6f190b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-(6-galloylglucoside) 40V, Positive-QTOF	splash10-0umi-0905000000-a5610cbcce33683b4e80	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015426

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

14031379

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Myricanol 5-(6-galloylglucoside) → Myricanol 5-glucoside	details

Showing metabocard for Myricanol 5-(6-galloylglucoside) (HMDB0036526)

MOL for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

3D MOL for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

3D SDF for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

3D-SDF for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

PDB for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

3D PDB for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

SMILES for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

INCHI for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

Structure for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

3D Structure for HMDB0036526 (Myricanol 5-(6-galloylglucoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions