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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-12 14:26:42 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006817

Secondary Accession Numbers

HMDB06817

Metabolite Identification

Common Name

2-Hexaprenyl-6-methoxyphenol

Description

2-Hexaprenyl-6-methoxyphenol belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group. Thus, 2-hexaprenyl-6-methoxyphenol is considered to be a quinone lipid molecule. 2-Hexaprenyl-6-methoxyphenol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02231220522D          

 39 39  0  0  0  0            999 V2000
   25.3974   -3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8264   -4.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1090   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9670   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3945   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2525   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8235   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9655   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5366   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5380   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6800   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8250   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5395   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8235   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9655   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2540   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9685   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5395   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6829   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3974   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6829   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1120   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3974   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1120   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5409   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 34  1  0  0  0  0
  2 39  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  2  0  0  0  0
 35 38  1  0  0  0  0
M  END

HMDB0006817
     RDKit          3D
2-Hexaprenyl-6-methoxyphenol
 95 95  0  0  0  0  0  0  0  0999 V2000
   13.3945   -2.4708    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039   -2.5333    2.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926   -1.4477    1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377   -0.2886    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.8098    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5763    0.7196    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250   -0.4554    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.5270    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -1.2411    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -0.7532    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    0.6471    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.6735   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -1.7822   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.7001   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    0.2027   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.2162   -2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.2352   -2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    1.1239   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    2.2405   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    1.9763   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    0.5516   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    3.0816   -2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    3.1145   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    1.9359   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    2.1051   -2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079    3.4721   -3.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944    1.0473   -2.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -0.2796   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -0.3303   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2372   -1.1439   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1366   -1.9332   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711   -1.1817    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6030   -0.7458    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5040   -0.8243    3.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3116   -1.6187    4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2923   -1.7687    5.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3122   -2.4273    3.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8225   -1.5440    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3719   -2.7574    2.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4731   -2.1843    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8268   -1.7027    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8140   -3.4607    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7904   -0.2044    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3225    1.7316    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    1.5473    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -1.1196    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142    0.4741    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347   -2.2868    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    1.0220    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.7771    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146    1.3241   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246   -2.7401   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -1.4787   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -2.7549   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -2.0599    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -0.6105   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -0.7270   -3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289    0.9518   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    0.6351   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    1.2168   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    2.2213   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    0.1633   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.3575   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    3.2758   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.0775   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -0.0117   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    0.5369   -2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    3.0249   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    4.0545   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    3.1485   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    4.0698   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7793   -3.0416    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0163   -1.7252    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -2.8961    2.7986 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
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 39 95  1  0
M  END


  Mrv0541 02231220522D          

 39 39  0  0  0  0            999 V2000
   25.3974   -3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8264   -4.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1090   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9670   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3945   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2525   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8235   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9655   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5366   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5380   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6800   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8250   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5395   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8235   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9655   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2540   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9685   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5395   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6829   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3974   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6829   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1120   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3974   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1120   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5409   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 34  1  0  0  0  0
  2 39  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 22  1  0  0  0  0
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 19 24  1  0  0  0  0
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 20 28  1  0  0  0  0
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 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006817

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+

> <INCHI_KEY>
WVPRAWNIVDFQBO-DUBIXASGSA-N

> <FORMULA>
C37H56O2

> <MOLECULAR_WEIGHT>
532.8393

> <EXACT_MASS>
532.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.46867216432571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
11.539147603000002

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7884599250942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153646445838

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
177.75789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexaprenyl-6-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006817
     RDKit          3D
2-Hexaprenyl-6-methoxyphenol
 95 95  0  0  0  0  0  0  0  0999 V2000
   13.3945   -2.4708    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039   -2.5333    2.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926   -1.4477    1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9163    0.8098    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 94  1  0
 39 95  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      47.408  -6.424   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      50.076  -7.965   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      30.070  -8.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.405  -8.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.736  -7.965   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.071  -7.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.404  -7.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.735  -8.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.069  -7.965   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.739  -7.965   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.402  -7.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.738  -8.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.403  -8.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.406  -7.965   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.740  -8.735   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.073  -8.735   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.734  -7.965   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.068  -8.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.400  -8.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.074  -7.965   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.404  -6.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.069  -6.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.739  -6.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.067  -7.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.407  -8.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.741  -7.965   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.734  -6.424   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.074  -6.424   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.075  -8.735   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.733  -8.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.399  -7.965   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.408  -7.965   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.075 -10.275   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.742  -8.735   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      47.408 -11.045   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.066  -8.735   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.399  -6.424   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.742 -10.275   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      51.410  -8.735   0.000  0.00  0.00           C+0
CONECT    1   32                                                            
CONECT    2   34   39                                                       
CONECT    3    5    7                                                       
CONECT    4    6   10                                                       
CONECT    5    3   13                                                       
CONECT    6    4   12                                                       
CONECT    7    3   12   21                                                  
CONECT    8    9   11                                                       
CONECT    9    8   13   22                                                  
CONECT   10    4   16   23                                                  
CONECT   11    8   18                                                       
CONECT   12    6    7                                                       
CONECT   13    5    9                                                       
CONECT   14   15   16                                                       
CONECT   15   14   20                                                       
CONECT   16   10   14                                                       
CONECT   17   18   19   27                                                  
CONECT   18   11   17                                                       
CONECT   19   17   24                                                       
CONECT   20   15   25   28                                                  
CONECT   21    7                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   19   30                                                       
CONECT   25   20   26                                                       
CONECT   26   25   29                                                       
CONECT   27   17                                                            
CONECT   28   20                                                            
CONECT   29   26   32   33                                                  
CONECT   30   24   31                                                       
CONECT   31   30   36   37                                                  
CONECT   32    1   29   34                                                  
CONECT   33   29   35                                                       
CONECT   34    2   32   38                                                  
CONECT   35   33   38                                                       
CONECT   36   31                                                            
CONECT   37   31                                                            
CONECT   38   34   35                                                       
CONECT   39    2                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0006817
HETATM    1  C1  UNL     1      13.394  -2.471   1.728  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.004  -2.533   2.004  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.193  -1.448   1.805  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.738  -0.289   1.334  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.916   0.810   1.133  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.576   0.720   1.406  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.025  -0.455   1.882  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.538  -0.527   2.152  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.854  -1.241   1.075  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.918  -0.753   0.229  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.532   0.647   0.398  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.354  -1.673  -0.795  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.885  -1.782  -0.715  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.991  -0.700  -1.037  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.119   0.203  -1.980  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.296   0.216  -2.905  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.082   1.235  -2.169  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.918   1.124  -1.244  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.053   2.240  -1.533  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.280   1.976  -2.029  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.591   0.552  -2.261  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.211   3.082  -2.337  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.502   3.114  -1.624  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.384   1.936  -1.829  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.507   2.105  -2.510  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.808   3.472  -3.032  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.494   1.047  -2.757  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.263  -0.280  -2.135  1.00  0.00           C  
HETATM   29  C28 UNL     1      -6.316  -0.330  -0.664  1.00  0.00           C  
HETATM   30  C29 UNL     1      -7.237  -1.144  -0.081  1.00  0.00           C  
HETATM   31  C30 UNL     1      -8.137  -1.933  -0.945  1.00  0.00           C  
HETATM   32  C31 UNL     1      -7.271  -1.182   1.383  1.00  0.00           C  
HETATM   33  C32 UNL     1      -8.603  -0.746   1.955  1.00  0.00           C  
HETATM   34  C33 UNL     1      -8.504  -0.824   3.434  1.00  0.00           C  
HETATM   35  C34 UNL     1      -9.312  -1.619   4.104  1.00  0.00           C  
HETATM   36  C35 UNL     1      -9.292  -1.769   5.592  1.00  0.00           C  
HETATM   37  C36 UNL     1     -10.312  -2.427   3.362  1.00  0.00           C  
HETATM   38  C37 UNL     1       9.822  -1.544   2.087  1.00  0.00           C  
HETATM   39  O2  UNL     1       9.372  -2.757   2.561  1.00  0.00           O  
HETATM   40  H1  UNL     1      13.473  -2.184   0.644  1.00  0.00           H  
HETATM   41  H2  UNL     1      13.827  -1.703   2.383  1.00  0.00           H  
HETATM   42  H3  UNL     1      13.814  -3.461   1.927  1.00  0.00           H  
HETATM   43  H4  UNL     1      12.790  -0.204   1.115  1.00  0.00           H  
HETATM   44  H5  UNL     1      11.323   1.732   0.765  1.00  0.00           H  
HETATM   45  H6  UNL     1       8.875   1.547   1.268  1.00  0.00           H  
HETATM   46  H7  UNL     1       7.477  -1.120   3.109  1.00  0.00           H  
HETATM   47  H8  UNL     1       7.214   0.474   2.403  1.00  0.00           H  
HETATM   48  H9  UNL     1       7.135  -2.287   0.933  1.00  0.00           H  
HETATM   49  H10 UNL     1       5.763   1.022   1.440  1.00  0.00           H  
HETATM   50  H11 UNL     1       4.431   0.777   0.283  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.015   1.324  -0.341  1.00  0.00           H  
HETATM   52  H13 UNL     1       5.725  -2.740  -0.502  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.735  -1.479  -1.797  1.00  0.00           H  
HETATM   54  H15 UNL     1       3.533  -2.755  -1.211  1.00  0.00           H  
HETATM   55  H16 UNL     1       3.679  -2.060   0.390  1.00  0.00           H  
HETATM   56  H17 UNL     1       2.069  -0.610  -0.406  1.00  0.00           H  
HETATM   57  H18 UNL     1       4.431  -0.727  -3.454  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.029   0.952  -3.729  1.00  0.00           H  
HETATM   59  H20 UNL     1       5.191   0.635  -2.456  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.735   1.217  -3.244  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.589   2.221  -2.049  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.425   0.163  -1.178  1.00  0.00           H  
HETATM   63  H24 UNL     1       1.295   1.357  -0.203  1.00  0.00           H  
HETATM   64  H25 UNL     1       0.199   3.276  -1.357  1.00  0.00           H  
HETATM   65  H26 UNL     1      -1.911   0.077  -1.325  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.765  -0.012  -2.756  1.00  0.00           H  
HETATM   67  H28 UNL     1      -2.442   0.537  -2.999  1.00  0.00           H  
HETATM   68  H29 UNL     1      -2.438   3.025  -3.439  1.00  0.00           H  
HETATM   69  H30 UNL     1      -1.688   4.054  -2.120  1.00  0.00           H  
HETATM   70  H31 UNL     1      -3.255   3.148  -0.512  1.00  0.00           H  
HETATM   71  H32 UNL     1      -4.052   4.070  -1.777  1.00  0.00           H  
HETATM   72  H33 UNL     1      -4.114   0.964  -1.444  1.00  0.00           H  
HETATM   73  H34 UNL     1      -4.905   3.836  -3.560  1.00  0.00           H  
HETATM   74  H35 UNL     1      -6.566   3.335  -3.857  1.00  0.00           H  
HETATM   75  H36 UNL     1      -6.258   4.147  -2.314  1.00  0.00           H  
HETATM   76  H37 UNL     1      -7.510   1.445  -2.492  1.00  0.00           H  
HETATM   77  H38 UNL     1      -6.469   0.879  -3.886  1.00  0.00           H  
HETATM   78  H39 UNL     1      -6.904  -1.086  -2.601  1.00  0.00           H  
HETATM   79  H40 UNL     1      -5.218  -0.605  -2.438  1.00  0.00           H  
HETATM   80  H41 UNL     1      -5.669   0.247  -0.029  1.00  0.00           H  
HETATM   81  H42 UNL     1      -8.798  -1.283  -1.567  1.00  0.00           H  
HETATM   82  H43 UNL     1      -8.846  -2.511  -0.298  1.00  0.00           H  
HETATM   83  H44 UNL     1      -7.611  -2.707  -1.547  1.00  0.00           H  
HETATM   84  H45 UNL     1      -7.080  -2.233   1.693  1.00  0.00           H  
HETATM   85  H46 UNL     1      -6.495  -0.561   1.839  1.00  0.00           H  
HETATM   86  H47 UNL     1      -9.458  -1.320   1.602  1.00  0.00           H  
HETATM   87  H48 UNL     1      -8.703   0.357   1.725  1.00  0.00           H  
HETATM   88  H49 UNL     1      -7.782  -0.245   4.008  1.00  0.00           H  
HETATM   89  H50 UNL     1      -8.371  -1.391   6.054  1.00  0.00           H  
HETATM   90  H51 UNL     1     -10.141  -1.187   6.053  1.00  0.00           H  
HETATM   91  H52 UNL     1      -9.491  -2.831   5.905  1.00  0.00           H  
HETATM   92  H53 UNL     1     -10.892  -3.104   4.035  1.00  0.00           H  
HETATM   93  H54 UNL     1      -9.779  -3.042   2.624  1.00  0.00           H  
HETATM   94  H55 UNL     1     -11.016  -1.725   2.849  1.00  0.00           H  
HETATM   95  H56 UNL     1       8.409  -2.896   2.799  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   45
CONECT    7    8   38   38
CONECT    8    9   46   47
CONECT    9   10   10   48
CONECT   10   11   12
CONECT   11   49   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   15   56
CONECT   15   16   17
CONECT   16   57   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   20   64
CONECT   20   21   22
CONECT   21   65   66   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   25   72
CONECT   25   26   27
CONECT   26   73   74   75
CONECT   27   28   76   77
CONECT   28   29   78   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   84   85
CONECT   33   34   86   87
CONECT   34   35   35   88
CONECT   35   36   37
CONECT   36   89   90   91
CONECT   37   92   93   94
CONECT   38   39
CONECT   39   95
END

HMDB0006817
     RDKit          3D
2-Hexaprenyl-6-methoxyphenol
 95 95  0  0  0  0  0  0  0  0999 V2000
   13.3945   -2.4708    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039   -2.5333    2.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926   -1.4477    1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377   -0.2886    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.8098    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5763    0.7196    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250   -0.4554    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.5270    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -1.2411    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -0.7532    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    0.6471    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.6735   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -1.7822   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.7001   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    0.2027   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.2162   -2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.2352   -2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    1.1239   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    2.2405   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    1.9763   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    0.5516   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    3.0816   -2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    3.1145   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    1.9359   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    2.1051   -2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079    3.4721   -3.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944    1.0473   -2.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -0.2796   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -0.3303   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2372   -1.1439   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1366   -1.9332   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711   -1.1817    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6030   -0.7458    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5040   -0.8243    3.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3116   -1.6187    4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2923   -1.7687    5.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3122   -2.4273    3.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8225   -1.5440    2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3719   -2.7574    2.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4731   -2.1843    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8268   -1.7027    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8140   -3.4607    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7904   -0.2044    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3225    1.7316    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    1.5473    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -1.1196    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142    0.4741    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347   -2.2868    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    1.0220    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.7771    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146    1.3241   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246   -2.7401   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -1.4787   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -2.7549   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -2.0599    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -0.6105   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -0.7270   -3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289    0.9518   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    0.6351   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    1.2168   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    2.2213   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    0.1633   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.3575   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988    3.2758   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.0775   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -0.0117   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    0.5369   -2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    3.0249   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    4.0545   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    3.1485   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    4.0698   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.9644   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    3.8358   -3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    3.3355   -3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577    4.1469   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103    1.4447   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    0.8789   -3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041   -1.0862   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181   -0.6051   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694    0.2465   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975   -1.2835   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8457   -2.5108   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6106   -2.7073   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798   -2.2328    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953   -0.5610    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4578   -1.3198    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7026    0.3565    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7818   -0.2452    4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3706   -1.3907    6.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1409   -1.1868    6.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4912   -2.8312    5.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8917   -3.1036    4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7793   -3.0416    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0163   -1.7252    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -2.8961    2.7986 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
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
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 27 28  1  0
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 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
  7 38  2  0
 38 39  1  0
 38  3  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
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 33 86  1  0
 33 87  1  0
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 36 90  1  0
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 37 92  1  0
 37 93  1  0
 37 94  1  0
 39 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methoxy-6-(all-trans-hexaprenyl)phenol	ChEBI

Chemical Formula

C₃₇H₅₆O₂

Average Molecular Weight

532.8393

Monoisotopic Molecular Weight

532.428031036

IUPAC Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol

Traditional Name

2-hexaprenyl-6-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O

InChI Identifier

InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+

InChI Key

WVPRAWNIVDFQBO-DUBIXASGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-Polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

2-polyprenyl-6-methoxyphenols

Alternative Parents

Substituents

2-polyprenyl-6-methoxyphenol
Sesterterpenoid
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:1109 )
monomethoxybenzene (CHEBI:1109 )
Ubiquinones (LMPR02010042 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006817)

Source

Endogenous

Endogenous (HMDB: HMDB0006817)

Animal

Animal (HMDB: HMDB0006817)

Exogenous

Food

Food (HMDB: HMDB0006817)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0006817)

Process

Role

Biological role

Energy source (HMDB: HMDB0006817)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006817)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00033 g/L	ALOGPS
logP	9.13	ALOGPS
logP	11.54	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	177.76 m³·mol⁻¹	ChemAxon
Polarizability	68.47 Å³	ChemAxon
Number of Rings	1	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]+	226.744	31661259
DarkChem	[M-H]-	224.591	31661259
DeepCCS	[M+H]+	238.524	30932474
DeepCCS	[M-H]-	236.128	30932474
DeepCCS	[M-2H]-	269.011	30932474
DeepCCS	[M+Na]+	244.436	30932474
AllCCS	[M+H]+	241.6	32859911
AllCCS	[M+H-H2O]+	240.0	32859911
AllCCS	[M+NH4]+	243.0	32859911
AllCCS	[M+Na]+	243.5	32859911
AllCCS	[M-H]-	222.1	32859911
AllCCS	[M+Na-2H]-	225.0	32859911
AllCCS	[M+HCOO]-	228.4	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.	8.0 minutes	32390414
Predicted by Siyang on May 30, 2022	35.0418 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	47.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5266.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	937.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	425.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	468.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1448.3 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	1341.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3275.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1216.8 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	1790.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1155.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	743.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	290.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	865.2 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	10.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexaprenyl-6-methoxyphenol	COC1=CC=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O	5023.5	Standard polar	33892256
2-Hexaprenyl-6-methoxyphenol	COC1=CC=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O	3706.4	Standard non polar	33892256
2-Hexaprenyl-6-methoxyphenol	COC1=CC=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O	3850.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hexaprenyl-6-methoxyphenol,1TMS,isomer #1	COC1=CC=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1O[Si](C)(C)C	3859.7	Semi standard non polar	33892256
2-Hexaprenyl-6-methoxyphenol,1TBDMS,isomer #1	COC1=CC=CC(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	4063.7	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 - 2-Hexaprenyl-6-methoxyphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-02vj-2679450000-ef75cfff1e30dc7daebf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-6-methoxyphenol GC-MS (1 TMS) - 70eV, Positive	splash10-000i-2145290000-6daeff85e67cc774659c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-6-methoxyphenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-6-methoxyphenol GC-MS ("2-Hexaprenyl-6-methoxyphenol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 2-Hexaprenyl-6-methoxyphenol 10V, Positive-QTOF	splash10-001i-0334390000-a68b489f811d58e3a0a3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 20V, Positive-QTOF	splash10-054w-0669310000-e9735735720766e04247	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 40V, Positive-QTOF	splash10-014j-4369310000-e3fa7830ea4ca0ea25b7	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 10V, Negative-QTOF	splash10-001i-0000090000-5d1794e2402e3941fb4f	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 20V, Negative-QTOF	splash10-001i-0100190000-c19b32a72f4a4d68368e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 40V, Negative-QTOF	splash10-066s-3812970000-848e712cd68525e57486	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 10V, Positive-QTOF	splash10-0f89-4436950000-281335a4fae014fdf968	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 20V, Positive-QTOF	splash10-00yr-4915100000-c88aedf3155ffcce51c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 40V, Positive-QTOF	splash10-0016-9730000000-77ebf5aed8457e946709	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 10V, Negative-QTOF	splash10-001i-0000090000-83e0d6d5a68b5170e6c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 20V, Negative-QTOF	splash10-0ayi-0911270000-063e0e3f493564c9e06e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxyphenol 40V, Negative-QTOF	splash10-004i-1905250000-cfcce35eec4cce7a941d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Ubiquinone Biosynthesis

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

FDB024097

KNApSAcK ID

Not Available

Chemspider ID

4444374

KEGG Compound ID

C05802

BioCyc ID

2-HEXAPRENYL-6-METHOXYPHENOL

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280825

PDB ID

Not Available

ChEBI ID

1109

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

Not Available

Enzymes

Enzyme Details

1. Ubiquinone biosynthesis monooxygenase COQ6

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: COQ6
Uniprot ID:: Q9Y2Z9
Molecular weight:: Not Available

Reactions

2-Hexaprenyl-6-methoxyphenol + Oxygen → 2-Hexaprenyl-6-methoxy-1,4-benzoquinone + Water	details

Showing metabocard for 2-Hexaprenyl-6-methoxyphenol (HMDB0006817)

MOL for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

3D MOL for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

3D SDF for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

3D-SDF for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

PDB for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

3D PDB for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

SMILES for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

INCHI for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

Structure for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

3D Structure for HMDB0006817 (2-Hexaprenyl-6-methoxyphenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions