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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:50:11 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041177

Secondary Accession Numbers

HMDB41177

Metabolite Identification

Common Name

Panaxynol linoleate

Description

Panaxynol linoleate belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on Panaxynol linoleate.

Structure

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


  Mrv0541 05061312272D          

 37 36  0  0  0  0            999 V2000
    3.2741   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3546    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751    3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5482    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  3  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  3  0  0  0  0
 33 31  1  0  0  0  0
 34  6  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 34  1  0  0  0  0
 37 35  1  0  0  0  0
M  END

HMDB0041177
     RDKit          3D
Panaxynol linoleate
 91 90  0  0  0  0  0  0  0  0999 V2000
    2.6302    0.7931    4.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.3914    3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.8993    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.1933    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.4167    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319   -1.1621    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -1.8234   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207   -2.6486   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663   -1.7928   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200   -0.4802   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7626    0.2525   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.9862   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7258    0.0954    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456   -1.0201    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0433   -0.8574    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451   -0.2578   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8721   -0.2551   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.6706    0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6876    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.8685    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    1.3786   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    1.0750    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    0.7375   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -0.4232   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -0.9355   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -0.1924   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    1.0165   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405    0.7027   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    1.2565   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6610    0.8704    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4758    1.9985    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7825    2.1069    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5906    1.0504    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6067    0.5210    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4482   -0.5666    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4333   -1.0478    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2838   -2.1381    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    1.5117    4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.4143    5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -0.3236    3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.9911    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9639   -3.2675   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647   -3.4013   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736   -2.2734   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710    0.0271   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497    0.9895   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851   -0.4150   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757    1.6179   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138    1.6686    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7681   -0.3554    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453    0.7632    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6162   -1.7372    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1647   -1.7295   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119   -1.8996    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708   -0.3578    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447   -0.8104   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0730    0.8072   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0838   -0.0452   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2031   -1.2699   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2988    0.5370   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.5539   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    2.2493   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.9862    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    0.2731    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    0.4552    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    1.6292   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -1.3111   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.0993   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.9330   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237   -1.3615   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    0.0876   -3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -0.8892   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417    1.2940   -3.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166    1.8585   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0354   -0.1772    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8326   -3.1300    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
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 17 60  1  0
 21 61  1  0
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 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
M  END


  Mrv0541 05061312272D          

 37 36  0  0  0  0            999 V2000
    3.2741   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3546    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751    3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5482    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7150    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9623   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3387   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
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 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  3  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  3  0  0  0  0
 33 31  1  0  0  0  0
 34  6  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 34  1  0  0  0  0
 37 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041177

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\CC#CC#CC(OC(=O)CCCCCCC\C=C\C\C=C/CCCCC)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+

> <INCHI_KEY>
QALUBIVHAOUQRD-XEJKXIQKSA-N

> <FORMULA>
C35H54O2

> <MOLECULAR_WEIGHT>
506.8021

> <EXACT_MASS>
506.412380972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
66.63077212707068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl (9E,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
9.21

> <JCHEM_LOGP>
12.536341206

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.085917108200637

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
166.29080000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl (9E,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041177
     RDKit          3D
Panaxynol linoleate
 91 90  0  0  0  0  0  0  0  0999 V2000
    2.6302    0.7931    4.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.3914    3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.8993    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.1933    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.4167    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3653    0.9862   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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  3 18  1  0
 18 19  1  0
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 35 36  1  0
 36 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
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  8 42  1  0
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 37 89  1  0
 37 90  1  0
 37 91  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  C   UNK     0       6.112  -6.196   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.462   5.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.455  -3.171   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.276  -7.204   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.007   5.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.731  -6.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.843   4.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.895  -7.708   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.388   5.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.350  -7.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.223   4.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.514  -8.212   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.768   4.894   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.970  -7.708   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.604   3.886   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.261  -6.196   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.149   4.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.097  -5.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.388  -3.675   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.223  -2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.985   3.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.768  -3.171   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.530   3.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.604  -2.163   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.366   2.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.149  -2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.201   1.869   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.985  -1.659   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.037   0.861   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.530  -2.163   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.873  -0.147   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.366  -1.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.291  -1.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.910  -1.659   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.619  -3.171   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.746  -0.651   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3   34                                                       
CONECT    7    4    9                                                       
CONECT    8    5   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   22                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   23                                                       
CONECT   22   18   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34    6   32   37                                                  
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0041177
HETATM    1  C1  UNL     1       2.630   0.793   4.163  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.936   0.391   3.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.200   0.899   1.730  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.334   0.193   1.141  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.260  -0.417   0.666  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.332  -1.162   0.120  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.239  -1.823  -0.333  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.321  -2.649  -0.865  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.466  -1.793  -1.182  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.520  -0.480  -1.021  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.763   0.252  -1.391  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.365   0.986  -0.216  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.726   0.095   0.907  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.646  -1.020   0.702  1.00  0.00           C  
HETATM   15  C15 UNL     1      13.043  -0.857   0.279  1.00  0.00           C  
HETATM   16  C16 UNL     1      13.345  -0.258  -1.049  1.00  0.00           C  
HETATM   17  C17 UNL     1      14.872  -0.255  -1.281  1.00  0.00           C  
HETATM   18  O1  UNL     1       1.078   0.671   0.904  1.00  0.00           O  
HETATM   19  C18 UNL     1       0.357   1.688   0.320  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.721   2.869   0.546  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.831   1.379  -0.561  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.960   1.075   0.364  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.255   0.738  -0.404  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.058  -0.423  -1.288  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.190  -0.936  -2.059  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.913  -0.192  -3.084  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.643   1.017  -2.659  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.640   0.703  -1.585  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.614   1.257  -0.393  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.661   0.870   0.611  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.476   1.998   1.059  1.00  0.00           C  
HETATM   32  C30 UNL     1      -9.782   2.107   0.925  1.00  0.00           C  
HETATM   33  C31 UNL     1     -10.591   1.050   0.278  1.00  0.00           C  
HETATM   34  C32 UNL     1     -11.607   0.521   1.275  1.00  0.00           C  
HETATM   35  C33 UNL     1     -12.448  -0.567   0.644  1.00  0.00           C  
HETATM   36  C34 UNL     1     -13.433  -1.048   1.687  1.00  0.00           C  
HETATM   37  C35 UNL     1     -14.284  -2.138   1.072  1.00  0.00           C  
HETATM   38  H1  UNL     1       3.425   1.512   4.046  1.00  0.00           H  
HETATM   39  H2  UNL     1       2.419   0.414   5.149  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.145  -0.324   3.248  1.00  0.00           H  
HETATM   41  H4  UNL     1       2.378   1.991   1.753  1.00  0.00           H  
HETATM   42  H5  UNL     1       6.964  -3.268  -1.726  1.00  0.00           H  
HETATM   43  H6  UNL     1       7.665  -3.401  -0.098  1.00  0.00           H  
HETATM   44  H7  UNL     1       9.374  -2.273  -1.593  1.00  0.00           H  
HETATM   45  H8  UNL     1       7.671   0.027  -0.629  1.00  0.00           H  
HETATM   46  H9  UNL     1       9.450   0.990  -2.179  1.00  0.00           H  
HETATM   47  H10 UNL     1      10.485  -0.415  -1.902  1.00  0.00           H  
HETATM   48  H11 UNL     1      11.176   1.618  -0.544  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.514   1.669   0.154  1.00  0.00           H  
HETATM   50  H13 UNL     1       9.768  -0.355   1.345  1.00  0.00           H  
HETATM   51  H14 UNL     1      11.045   0.763   1.784  1.00  0.00           H  
HETATM   52  H15 UNL     1      11.616  -1.737   1.615  1.00  0.00           H  
HETATM   53  H16 UNL     1      11.165  -1.730  -0.080  1.00  0.00           H  
HETATM   54  H17 UNL     1      13.512  -1.900   0.250  1.00  0.00           H  
HETATM   55  H18 UNL     1      13.671  -0.358   1.098  1.00  0.00           H  
HETATM   56  H19 UNL     1      12.845  -0.810  -1.853  1.00  0.00           H  
HETATM   57  H20 UNL     1      13.073   0.807  -1.121  1.00  0.00           H  
HETATM   58  H21 UNL     1      15.084  -0.045  -2.344  1.00  0.00           H  
HETATM   59  H22 UNL     1      15.203  -1.270  -1.052  1.00  0.00           H  
HETATM   60  H23 UNL     1      15.299   0.537  -0.645  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.513   0.554  -1.195  1.00  0.00           H  
HETATM   62  H25 UNL     1      -1.054   2.249  -1.184  1.00  0.00           H  
HETATM   63  H26 UNL     1      -2.200   1.986   0.947  1.00  0.00           H  
HETATM   64  H27 UNL     1      -1.723   0.273   1.074  1.00  0.00           H  
HETATM   65  H28 UNL     1      -3.970   0.455   0.397  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.621   1.629  -0.900  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.621  -1.311  -0.729  1.00  0.00           H  
HETATM   68  H31 UNL     1      -2.241  -0.099  -2.040  1.00  0.00           H  
HETATM   69  H32 UNL     1      -3.798  -1.933  -2.525  1.00  0.00           H  
HETATM   70  H33 UNL     1      -4.924  -1.361  -1.273  1.00  0.00           H  
HETATM   71  H34 UNL     1      -4.255   0.088  -3.969  1.00  0.00           H  
HETATM   72  H35 UNL     1      -5.709  -0.889  -3.532  1.00  0.00           H  
HETATM   73  H36 UNL     1      -6.342   1.294  -3.567  1.00  0.00           H  
HETATM   74  H37 UNL     1      -5.017   1.858  -2.469  1.00  0.00           H  
HETATM   75  H38 UNL     1      -7.435  -0.017  -1.782  1.00  0.00           H  
HETATM   76  H39 UNL     1      -5.859   1.973  -0.143  1.00  0.00           H  
HETATM   77  H40 UNL     1      -8.206  -0.003   0.249  1.00  0.00           H  
HETATM   78  H41 UNL     1      -7.038   0.568   1.521  1.00  0.00           H  
HETATM   79  H42 UNL     1      -7.991   2.866   1.566  1.00  0.00           H  
HETATM   80  H43 UNL     1     -10.306   3.017   1.307  1.00  0.00           H  
HETATM   81  H44 UNL     1     -11.211   1.587  -0.495  1.00  0.00           H  
HETATM   82  H45 UNL     1     -10.057   0.207  -0.130  1.00  0.00           H  
HETATM   83  H46 UNL     1     -11.137   0.087   2.169  1.00  0.00           H  
HETATM   84  H47 UNL     1     -12.272   1.348   1.574  1.00  0.00           H  
HETATM   85  H48 UNL     1     -11.817  -1.404   0.313  1.00  0.00           H  
HETATM   86  H49 UNL     1     -13.013  -0.198  -0.235  1.00  0.00           H  
HETATM   87  H50 UNL     1     -12.873  -1.491   2.537  1.00  0.00           H  
HETATM   88  H51 UNL     1     -14.035  -0.177   2.003  1.00  0.00           H  
HETATM   89  H52 UNL     1     -14.325  -2.021  -0.042  1.00  0.00           H  
HETATM   90  H53 UNL     1     -15.316  -2.097   1.438  1.00  0.00           H  
HETATM   91  H54 UNL     1     -13.833  -3.130   1.293  1.00  0.00           H  
CONECT    1    2    2   38   39
CONECT    2    3   40
CONECT    3    4   18   41
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   42   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   58   59   60
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29   29   75
CONECT   29   30   76
CONECT   30   31   77   78
CONECT   31   32   32   79
CONECT   32   33   80
CONECT   33   34   81   82
CONECT   34   35   83   84
CONECT   35   36   85   86
CONECT   36   37   87   88
CONECT   37   89   90   91
END

HMDB0041177
     RDKit          3D
Panaxynol linoleate
 91 90  0  0  0  0  0  0  0  0999 V2000
    2.6302    0.7931    4.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.3914    3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.8993    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.1933    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.4167    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319   -1.1621    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -1.8234   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207   -2.6486   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663   -1.7928   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200   -0.4802   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7626    0.2525   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.9862   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7258    0.0954    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456   -1.0201    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0433   -0.8574    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451   -0.2578   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8721   -0.2551   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    0.6706    0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6876    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.8685    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    1.3786   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    1.0750    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    0.7375   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -0.4232   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -0.9355   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -0.1924   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    1.0165   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405    0.7027   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    1.2565   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6610    0.8704    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4758    1.9985    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7825    2.1069    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5906    1.0504    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6067    0.5210    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4482   -0.5666    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4333   -1.0478    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2838   -2.1381    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    1.5117    4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.4143    5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -0.3236    3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.9911    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9639   -3.2675   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647   -3.4013   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736   -2.2734   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710    0.0271   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497    0.9895   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851   -0.4150   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757    1.6179   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138    1.6686    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7681   -0.3554    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0453    0.7632    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6162   -1.7372    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1647   -1.7295   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119   -1.8996    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708   -0.3578    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447   -0.8104   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0730    0.8072   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0838   -0.0452   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2031   -1.2699   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2988    0.5370   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.5539   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    2.2493   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.9862    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    0.2731    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    0.4552    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    1.6292   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -1.3111   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.0993   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.9330   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237   -1.3615   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    0.0876   -3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090   -0.8892   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417    1.2940   -3.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166    1.8585   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4346   -0.0165   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595    1.9734   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2063   -0.0029    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    0.5681    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912    2.8663    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3062    3.0173    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2106    1.5867   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0573    0.2071   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1374    0.0872    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2723    1.3478    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8173   -1.4037    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0134   -0.1985   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8734   -1.4913    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0354   -0.1772    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3245   -2.0214   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3155   -2.0965    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8326   -3.1300    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
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 19 21  1  0
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  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  8 42  1  0
  8 43  1  0
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 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Panaxynol linoleic acid	Generator
(9E)-Heptadeca-1,9-dien-4,6-diyn-3-yl (9E,12Z)-octadeca-9,12-dienoic acid	HMDB

Chemical Formula

C₃₅H₅₄O₂

Average Molecular Weight

506.8021

Monoisotopic Molecular Weight

506.412380972

IUPAC Name

(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl (9E,12Z)-octadeca-9,12-dienoate

Traditional Name

(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl (9E,12Z)-octadeca-9,12-dienoate

CAS Registry Number

155551-18-1

SMILES

CCCCCCC\C=C\CC#CC#CC(OC(=O)CCCCCCC\C=C\C\C=C/CCCCC)C=C

InChI Identifier

InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+

InChI Key

QALUBIVHAOUQRD-XEJKXIQKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Fatty alcohol ester
Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041177)
Cell membrane (HMDB: HMDB0041177)

Biofluid or Excreta

Urine (HMDB: HMDB0041177)

Cellular substructure

Membrane (HMDB: HMDB0041177)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041177)

Source

Endogenous

Endogenous (HMDB: HMDB0041177)

Plant

Plant (HMDB: HMDB0041177)

Animal

Animal (HMDB: HMDB0041177)

Exogenous

Food

Food (HMDB: HMDB0041177)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041177)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041177)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041177)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041177)

Nutrient

Nutrient (HMDB: HMDB0041177)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041177)

Emulsifier (HMDB: HMDB0041177)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.7e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	9.21	ALOGPS
logP	12.54	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	166.29 m³·mol⁻¹	ChemAxon
Polarizability	66.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	239.001	31661259
DarkChem	[M-H]-	237.179	31661259
DeepCCS	[M+H]+	235.082	30932474
DeepCCS	[M-H]-	232.157	30932474
DeepCCS	[M-2H]-	267.016	30932474
DeepCCS	[M+Na]+	242.244	30932474
AllCCS	[M+H]+	238.5	32859911
AllCCS	[M+H-H2O]+	237.3	32859911
AllCCS	[M+NH4]+	239.6	32859911
AllCCS	[M+Na]+	239.9	32859911
AllCCS	[M-H]-	219.1	32859911
AllCCS	[M+Na-2H]-	223.7	32859911
AllCCS	[M+HCOO]-	228.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panaxynol linoleate	CCCCCCC\C=C\CC#CC#CC(OC(=O)CCCCCCC\C=C\C\C=C/CCCCC)C=C	5245.5	Standard polar	33892256
Panaxynol linoleate	CCCCCCC\C=C\CC#CC#CC(OC(=O)CCCCCCC\C=C\C\C=C/CCCCC)C=C	3624.5	Standard non polar	33892256
Panaxynol linoleate	CCCCCCC\C=C\CC#CC#CC(OC(=O)CCCCCCC\C=C\C\C=C/CCCCC)C=C	3689.3	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 - Panaxynol linoleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2391400000-93ed912fbcdd8806afbf	2017-09-01	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 - Panaxynol linoleate 10V, Positive-QTOF	splash10-0a4i-0091250000-990b0ae4989aa910ef3d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 20V, Positive-QTOF	splash10-01ta-2393200000-d168a2f1898e4f603c63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 40V, Positive-QTOF	splash10-01du-6977600000-5e6492063dd9f1b0dc5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 10V, Negative-QTOF	splash10-0a4i-0060090000-b76d115b3fb4b7dd5ad3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 20V, Negative-QTOF	splash10-054o-0090010000-7dede207d96180d625db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 40V, Negative-QTOF	splash10-0006-4290000000-f38142fb5da9f2805c98	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 10V, Positive-QTOF	splash10-0a59-2292150000-c8279c6c310fd22c8edc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 20V, Positive-QTOF	splash10-0nni-2953020000-60e613bfada4c199ae8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 40V, Positive-QTOF	splash10-02ai-1920000000-5045b9720f9fc2cdbd35	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 10V, Negative-QTOF	splash10-0a4i-0050090000-af9369a53d876f815e17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 20V, Negative-QTOF	splash10-08i0-0090030000-941aeec2d5ba4b24b3a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panaxynol linoleate 40V, Negative-QTOF	splash10-004i-3390000000-1a28d03517ce2bd41a6f	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

FDB021068

KNApSAcK ID

Not Available

Chemspider ID

35015120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753057

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890211

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Panaxynol linoleate (HMDB0041177)

MOL for HMDB0041177 (Panaxynol linoleate)

3D MOL for HMDB0041177 (Panaxynol linoleate)

3D SDF for HMDB0041177 (Panaxynol linoleate)

3D-SDF for HMDB0041177 (Panaxynol linoleate)

PDB for HMDB0041177 (Panaxynol linoleate)

3D PDB for HMDB0041177 (Panaxynol linoleate)

SMILES for HMDB0041177 (Panaxynol linoleate)

INCHI for HMDB0041177 (Panaxynol linoleate)

Structure for HMDB0041177 (Panaxynol linoleate)

3D Structure for HMDB0041177 (Panaxynol linoleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra