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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-12 14:21:20 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006816

Secondary Accession Numbers

HMDB06816

Metabolite Identification

Common Name

3-Hexaprenyl-4-hydroxybenzoic acid

Description

3-Hexaprenyl-4-hydroxybenzoic acid belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. 3-Hexaprenyl-4-hydroxybenzoic acid 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          

 40 40  0  0  0  0            999 V2000
   21.4095  -13.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6463  -12.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9339  -11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4571   -9.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9835  -10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092  -11.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355  -14.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5839  -11.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1084  -10.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6334  -10.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1586  -11.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848  -13.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4089  -11.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1714  -11.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9333  -10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6953   -9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4577  -10.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2210  -11.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841  -11.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472  -12.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5098  -13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2723  -14.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349  -13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099  -13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725  -11.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599  -11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099  -11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8214  -12.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3458  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8702   -9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3960  -11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9223  -12.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474  -14.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974  -12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974  -11.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725  -12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099  -10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599  -13.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349  -10.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -9.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 29  2  0  0  0  0
 16 30  1  0  0  0  0
 17 30  2  0  0  0  0
 18 31  1  0  0  0  0
 19 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 32  2  0  0  0  0
 22 33  1  0  0  0  0
 23 33  2  0  0  0  0
 23 24  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  2  0  0  0  0
 25 26  1  0  0  0  0
 26 36  2  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END

HMDB0006816
     RDKit          3D
3-Hexaprenyl-4-hydroxybenzoic acid
 94 94  0  0  0  0  0  0  0  0999 V2000
  -12.0005    0.0229   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2975    0.6732    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5542    0.1036    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4894    1.7109    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8078    2.3408    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185    2.3225    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7077    0.9759    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019    0.0641   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    0.5514    2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -0.7678    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.7494    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -0.1156    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    1.3039    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.8079   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.1699   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -0.0195   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -1.2980   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -2.1651   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.6849   -2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -2.9416   -2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -2.7873   -2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -1.9222   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -2.2810   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -0.8369   -2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.0286   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    0.1310   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760    0.9728   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    2.3617   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832    0.4311    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.0991    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    0.9733    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356    0.0057    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785   -0.1848    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8719   -1.1806    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867   -1.3006    1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809   -1.9893    2.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6535    0.6230    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    1.5770   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751    1.7709   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9288    2.7406   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0867    0.2562   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5674    0.3327   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9208   -1.0766   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0377   -0.8664    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145   -0.0267    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1828    0.8347    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3225    2.1113   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1498    1.9569    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1160    3.4275    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299    2.9772    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648    2.8277    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1217   -0.5196   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4879    0.5980   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417   -0.6857    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850    1.2666    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -1.4874    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.2225    3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -1.7722    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -0.2418    2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    1.8529    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    1.3316   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438    1.8553    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.8533    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    0.8472   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.7914   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    0.6272   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    0.5326   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -3.0674   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.4315    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.5615    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -1.0470   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -3.5588   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -3.5719   -3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -2.4274   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -3.7924   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0647    1.0626   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -0.3457   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -0.8297   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    0.5867   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    2.9456   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.5345   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    2.8100    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -0.6285   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3345    0.5594    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831    2.1487    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2616   -0.6119    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586   -1.7361    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7075    0.4917    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103    2.2075   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920    3.0298   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
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 32 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 40 94  1  0
M  END

  Mrv0541 02231220522D          

 40 40  0  0  0  0            999 V2000
   21.4095  -13.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6463  -12.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9339  -11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4571   -9.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9835  -10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092  -11.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355  -14.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5839  -11.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1084  -10.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6334  -10.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1586  -11.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848  -13.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4089  -11.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1714  -11.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9333  -10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6953   -9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4577  -10.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2210  -11.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841  -11.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472  -12.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5098  -13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2723  -14.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349  -13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099  -13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725  -11.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599  -11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099  -11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8214  -12.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3458  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8702   -9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3960  -11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9223  -12.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474  -14.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974  -12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974  -11.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725  -12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2099  -10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599  -13.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349  -10.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -9.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
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 10 18  1  0  0  0  0
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 23 33  2  0  0  0  0
 23 24  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  2  0  0  0  0
 25 26  1  0  0  0  0
 26 36  2  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006816

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+

> <INCHI_KEY>
LKMQQQABIGIHGL-LAAQXVIISA-N

> <FORMULA>
C37H54O3

> <MOLECULAR_WEIGHT>
546.8229

> <EXACT_MASS>
546.407295594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
68.66726060572614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
8.74

> <JCHEM_LOGP>
11.354401776666666

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475161886890266

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347914248684361

> <JCHEM_PKA_STRONGEST_BASIC>
-6.114865026961756

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
178.5509

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexaprenyl-4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006816
     RDKit          3D
3-Hexaprenyl-4-hydroxybenzoic acid
 94 94  0  0  0  0  0  0  0  0999 V2000
  -12.0005    0.0229   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5542    0.1036    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4894    1.7109    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8078    2.3408    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185    2.3225    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7077    0.9759    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019    0.0641   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2391   -0.7678    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.7494    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 32 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 40 94  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  C   UNK     0      39.964 -24.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.273 -23.542   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.343 -22.213   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.720 -16.881   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.103 -19.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.484 -22.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.866 -27.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.423 -22.212   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.802 -19.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.182 -19.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.563 -22.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.945 -24.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.963 -22.211   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.653 -20.878   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.342 -19.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.031 -18.214   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.721 -19.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.413 -20.883   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.104 -22.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.795 -23.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.485 -24.887   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.175 -26.222   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.865 -24.890   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.325 -24.890   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.015 -20.889   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.245 -22.222   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.325 -22.222   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.733 -23.544   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.112 -20.879   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.491 -18.214   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.873 -20.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.255 -23.553   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.635 -26.223   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.555 -23.556   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.555 -20.889   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.015 -23.556   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.325 -19.555   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.245 -24.890   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.865 -19.555   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.555 -18.222   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   13   14                                                       
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13    8   28                                                       
CONECT   14    8   29                                                       
CONECT   15    9   29                                                       
CONECT   16    9   30                                                       
CONECT   17   10   30                                                       
CONECT   18   10   31                                                       
CONECT   19   11   31                                                       
CONECT   20   11   32                                                       
CONECT   21   12   32                                                       
CONECT   22   12   33                                                       
CONECT   23   33   24                                                       
CONECT   24   23   34                                                       
CONECT   25   35   26                                                       
CONECT   26   25   36                                                       
CONECT   27   34   35                                                       
CONECT   28    1    2   13                                                  
CONECT   29    3   14   15                                                  
CONECT   30    4   16   17                                                  
CONECT   31    5   18   19                                                  
CONECT   32    6   20   21                                                  
CONECT   33    7   22   23                                                  
CONECT   34   24   27   36                                                  
CONECT   35   25   27   37                                                  
CONECT   36   26   34   38                                                  
CONECT   37   35   39   40                                                  
CONECT   38   36                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0006816
HETATM    1  C1  UNL     1     -12.001   0.023  -0.955  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.298   0.673   0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.554   0.104   1.555  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.489   1.711   0.008  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.808   2.341   1.140  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.319   2.323   1.101  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.708   0.976   1.072  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.002   0.064  -0.037  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.871   0.551   2.038  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.239  -0.768   2.062  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.731  -0.749   2.026  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.153  -0.116   0.832  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.403   1.304   0.514  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.363  -0.808  -0.009  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.790  -0.170  -1.197  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.327  -0.019  -1.282  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.575  -1.298  -1.248  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.583  -2.165  -0.064  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.165  -1.685  -2.289  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.910  -2.942  -2.264  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.364  -2.787  -2.574  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.129  -1.922  -1.657  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.243  -2.281  -0.213  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.725  -0.837  -2.134  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.500   0.029  -1.187  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.938   0.131  -1.600  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.676   0.973  -0.623  1.00  0.00           C  
HETATM   28  C28 UNL     1       6.271   2.362  -0.412  1.00  0.00           C  
HETATM   29  C29 UNL     1       7.683   0.431   0.038  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.535   1.099   1.041  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.998   0.973   0.730  1.00  0.00           C  
HETATM   32  C32 UNL     1      10.736   0.006   1.425  1.00  0.00           C  
HETATM   33  C33 UNL     1      12.078  -0.185   1.185  1.00  0.00           C  
HETATM   34  C34 UNL     1      12.872  -1.181   1.884  1.00  0.00           C  
HETATM   35  O1  UNL     1      14.087  -1.301   1.622  1.00  0.00           O  
HETATM   36  O2  UNL     1      12.281  -1.989   2.833  1.00  0.00           O  
HETATM   37  C35 UNL     1      12.654   0.623   0.229  1.00  0.00           C  
HETATM   38  C36 UNL     1      11.941   1.577  -0.461  1.00  0.00           C  
HETATM   39  C37 UNL     1      10.575   1.771  -0.217  1.00  0.00           C  
HETATM   40  O3  UNL     1       9.929   2.741  -0.940  1.00  0.00           O  
HETATM   41  H1  UNL     1     -13.087   0.256  -0.880  1.00  0.00           H  
HETATM   42  H2  UNL     1     -11.567   0.333  -1.911  1.00  0.00           H  
HETATM   43  H3  UNL     1     -11.921  -1.077  -0.848  1.00  0.00           H  
HETATM   44  H4  UNL     1     -12.038  -0.866   1.468  1.00  0.00           H  
HETATM   45  H5  UNL     1     -10.614  -0.027   2.136  1.00  0.00           H  
HETATM   46  H6  UNL     1     -12.183   0.835   2.114  1.00  0.00           H  
HETATM   47  H7  UNL     1     -10.323   2.111  -0.987  1.00  0.00           H  
HETATM   48  H8  UNL     1     -10.150   1.957   2.124  1.00  0.00           H  
HETATM   49  H9  UNL     1     -10.116   3.427   1.125  1.00  0.00           H  
HETATM   50  H10 UNL     1      -7.930   2.977   0.286  1.00  0.00           H  
HETATM   51  H11 UNL     1      -7.965   2.828   2.042  1.00  0.00           H  
HETATM   52  H12 UNL     1      -7.122  -0.520  -0.380  1.00  0.00           H  
HETATM   53  H13 UNL     1      -8.488   0.598  -0.895  1.00  0.00           H  
HETATM   54  H14 UNL     1      -8.742  -0.686   0.313  1.00  0.00           H  
HETATM   55  H15 UNL     1      -6.685   1.267   2.832  1.00  0.00           H  
HETATM   56  H16 UNL     1      -6.660  -1.487   1.339  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.498  -1.222   3.068  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.304  -1.772   2.109  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.414  -0.242   2.973  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.443   1.853   0.360  1.00  0.00           H  
HETATM   61  H21 UNL     1      -5.025   1.332  -0.405  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.944   1.855   1.310  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.174  -1.853   0.187  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.239   0.847  -1.373  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.186  -0.791  -2.075  1.00  0.00           H  
HETATM   66  H26 UNL     1      -0.944   0.627  -0.454  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.010   0.533  -2.220  1.00  0.00           H  
HETATM   68  H28 UNL     1      -1.218  -3.067  -0.137  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.450  -2.431   0.279  1.00  0.00           H  
HETATM   70  H30 UNL     1      -0.979  -1.561   0.799  1.00  0.00           H  
HETATM   71  H31 UNL     1       0.200  -1.047  -3.147  1.00  0.00           H  
HETATM   72  H32 UNL     1       0.731  -3.559  -1.359  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.490  -3.572  -3.111  1.00  0.00           H  
HETATM   74  H34 UNL     1       2.468  -2.427  -3.621  1.00  0.00           H  
HETATM   75  H35 UNL     1       2.851  -3.792  -2.535  1.00  0.00           H  
HETATM   76  H36 UNL     1       2.710  -1.494   0.371  1.00  0.00           H  
HETATM   77  H37 UNL     1       4.284  -2.422   0.104  1.00  0.00           H  
HETATM   78  H38 UNL     1       2.705  -3.233  -0.030  1.00  0.00           H  
HETATM   79  H39 UNL     1       3.648  -0.595  -3.173  1.00  0.00           H  
HETATM   80  H40 UNL     1       4.065   1.063  -1.192  1.00  0.00           H  
HETATM   81  H41 UNL     1       4.412  -0.346  -0.158  1.00  0.00           H  
HETATM   82  H42 UNL     1       6.442  -0.830  -1.694  1.00  0.00           H  
HETATM   83  H43 UNL     1       5.980   0.587  -2.628  1.00  0.00           H  
HETATM   84  H44 UNL     1       6.652   2.946  -1.299  1.00  0.00           H  
HETATM   85  H45 UNL     1       5.156   2.534  -0.470  1.00  0.00           H  
HETATM   86  H46 UNL     1       6.574   2.810   0.535  1.00  0.00           H  
HETATM   87  H47 UNL     1       7.923  -0.628  -0.171  1.00  0.00           H  
HETATM   88  H48 UNL     1       8.335   0.559   2.010  1.00  0.00           H  
HETATM   89  H49 UNL     1       8.283   2.149   1.227  1.00  0.00           H  
HETATM   90  H50 UNL     1      10.262  -0.612   2.167  1.00  0.00           H  
HETATM   91  H51 UNL     1      12.159  -1.736   3.793  1.00  0.00           H  
HETATM   92  H52 UNL     1      13.707   0.492   0.022  1.00  0.00           H  
HETATM   93  H53 UNL     1      12.410   2.207  -1.214  1.00  0.00           H  
HETATM   94  H54 UNL     1       8.992   3.030  -0.910  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9    9
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   14   14
CONECT   13   60   61   62
CONECT   14   15   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18   19   19
CONECT   18   68   69   70
CONECT   19   20   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   24   24
CONECT   23   76   77   78
CONECT   24   25   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   29   29
CONECT   28   84   85   86
CONECT   29   30   87
CONECT   30   31   88   89
CONECT   31   32   32   39
CONECT   32   33   90
CONECT   33   34   37   37
CONECT   34   35   35   36
CONECT   36   91
CONECT   37   38   92
CONECT   38   39   39   93
CONECT   39   40
CONECT   40   94
END

HMDB0006816
     RDKit          3D
3-Hexaprenyl-4-hydroxybenzoic acid
 94 94  0  0  0  0  0  0  0  0999 V2000
  -12.0005    0.0229   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2975    0.6732    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5542    0.1036    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4894    1.7109    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8078    2.3408    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185    2.3225    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7077    0.9759    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019    0.0641   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    0.5514    2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -0.7678    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.7494    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -0.1156    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    1.3039    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.8079   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.1699   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -0.0195   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -1.2980   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -2.1651   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.6849   -2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -2.9416   -2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -2.7873   -2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -1.9222   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -2.2810   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -0.8369   -2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.0286   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    0.1310   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760    0.9728   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    2.3617   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832    0.4311    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.0991    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    0.9733    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356    0.0057    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785   -0.1848    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8719   -1.1806    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867   -1.3006    1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809   -1.9893    2.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6535    0.6230    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    1.5770   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751    1.7709   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9288    2.7406   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0867    0.2562   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5674    0.3327   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9208   -1.0766   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0377   -0.8664    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145   -0.0267    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1828    0.8347    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3225    2.1113   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1498    1.9569    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1160    3.4275    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299    2.9772    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648    2.8277    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1217   -0.5196   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4879    0.5980   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417   -0.6857    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850    1.2666    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -1.4874    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.2225    3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -1.7722    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -0.2418    2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    1.8529    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    1.3316   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438    1.8553    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.8533    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    0.8472   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.7914   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    0.6272   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    0.5326   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -3.0674   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.4315    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.5615    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -1.0470   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -3.5588   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -3.5719   -3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -2.4274   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -3.7924   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -1.4945    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -2.4224    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -3.2328   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.5953   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.0626   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -0.3457   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -0.8297   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    0.5867   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    2.9456   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.5345   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    2.8100    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -0.6285   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3345    0.5594    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831    2.1487    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2616   -0.6119    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586   -1.7361    3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7075    0.4917    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103    2.2075   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920    3.0298   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 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  2  0
 34 36  1  0
 33 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
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 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 32 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 40 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(all-e)-3-(3,7,11,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid	ChEBI
all-trans-3-(3,7,11,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid	ChEBI
(all-e)-3-(3,7,11,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoate	Generator
all-trans-3-(3,7,11,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoate	Generator
3-Hexaprenyl-4-hydroxybenzoate	Generator
3-(3,7,11,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxy-benzoate	HMDB
3-(3,7,11,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxy-benzoic acid	HMDB

Chemical Formula

C₃₇H₅₄O₃

Average Molecular Weight

546.8229

Monoisotopic Molecular Weight

546.407295594

IUPAC Name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxybenzoic acid

Traditional Name

3-hexaprenyl-4-hydroxybenzoate

CAS Registry Number

65848-03-5

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC=C1O)C(O)=O

InChI Identifier

InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+

InChI Key

LKMQQQABIGIHGL-LAAQXVIISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylphenols

Alternative Parents

Substituents

Polyprenylphenol
Sesterterpenoid
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:31116 )
Ubiquinones (LMPR02010045 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0006816)
Membrane (HMDB: HMDB0006816)

Source

Exogenous

Exogenous (HMDB: HMDB0006816)

Food

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)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Endogenous (HMDB: HMDB0006816)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Ubiquinone Biosynthesis (PathBank: SMP0087215)
Ubiquinone Biosynthesis (PathBank: SMP0002372)

Role

Not Available

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	0.00036 g/L	ALOGPS
logP	8.74	ALOGPS
logP	11.35	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	178.55 m³·mol⁻¹	ChemAxon
Polarizability	68.67 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]+	233.741	31661259
DarkChem	[M-H]-	227.06	31661259
DeepCCS	[M+H]+	231.509	30932474
DeepCCS	[M-H]-	229.113	30932474
DeepCCS	[M-2H]-	261.997	30932474
DeepCCS	[M+Na]+	237.421	30932474
AllCCS	[M+H]+	243.6	32859911
AllCCS	[M+H-H2O]+	242.0	32859911
AllCCS	[M+NH4]+	245.0	32859911
AllCCS	[M+Na]+	245.4	32859911
AllCCS	[M-H]-	222.3	32859911
AllCCS	[M+Na-2H]-	225.4	32859911
AllCCS	[M+HCOO]-	229.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hexaprenyl-4-hydroxybenzoic acid	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC=C1O)C(O)=O	5689.6	Standard polar	33892256
3-Hexaprenyl-4-hydroxybenzoic acid	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC=C1O)C(O)=O	3938.5	Standard non polar	33892256
3-Hexaprenyl-4-hydroxybenzoic acid	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC=C1O)C(O)=O	4197.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hexaprenyl-4-hydroxybenzoic acid,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C	4206.3	Semi standard non polar	33892256
3-Hexaprenyl-4-hydroxybenzoic acid,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O	4094.6	Semi standard non polar	33892256
3-Hexaprenyl-4-hydroxybenzoic acid,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4038.1	Semi standard non polar	33892256
3-Hexaprenyl-4-hydroxybenzoic acid,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	4438.6	Semi standard non polar	33892256
3-Hexaprenyl-4-hydroxybenzoic acid,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	4332.1	Semi standard non polar	33892256
3-Hexaprenyl-4-hydroxybenzoic acid,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4435.5	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 - 3-Hexaprenyl-4-hydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ai-3496450000-5b468805ae29a5f59a42	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-004i-3222219000-0638b89fa0bde34d7abb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid GC-MS ("3-Hexaprenyl-4-hydroxybenzoic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid GC-MS (TBDMS_2_1) - 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 - 3-Hexaprenyl-4-hydroxybenzoic acid 10V, Positive-QTOF	splash10-0f92-0111090000-0efba026d858a4ae0c57	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 20V, Positive-QTOF	splash10-0ufs-0749360000-6112d4d11f00cf6a1fbd	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 40V, Positive-QTOF	splash10-0002-2579200000-1a695b7874053d38599a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 10V, Negative-QTOF	splash10-0002-0000090000-451426c2227e9a66c0ae	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 20V, Negative-QTOF	splash10-0udj-0000190000-4173c10b0b5d3133deab	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 40V, Negative-QTOF	splash10-002r-2112920000-b9b9e484d8dc60509991	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 10V, Positive-QTOF	splash10-002b-1102590000-0baf32808b3ddee5f52b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 20V, Positive-QTOF	splash10-0uy0-1629600000-89c41d697dba8ac52603	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 40V, Positive-QTOF	splash10-0pbi-0859510000-223193ff35c3e152d619	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 10V, Negative-QTOF	splash10-0002-0000090000-d1b5f9d61cd518fa226b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 20V, Negative-QTOF	splash10-052b-0900010000-73c408ecbea0457640ca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexaprenyl-4-hydroxybenzoic acid 40V, Negative-QTOF	splash10-001i-1403900000-b753301bd29d4e9b1925	2021-09-25	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

FDB030426

KNApSAcK ID

Not Available

Chemspider ID

10128306

KEGG Compound ID

C13425

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954011

PDB ID

Not Available

ChEBI ID

31116

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. 4-hydroxybenzoate polyprenyltransferase, mitochondrial

General function:: Involved in prenyltransferase activity
Specific function:: Catalyzes the prenylation of para-hydroxybenzoate (PHB) with an all-trans polyprenyl group. Mediates the second step in the final reaction sequence of coenzyme Q (CoQ) biosynthesis, which is the condensation of the polyisoprenoid side chain with PHB.
Gene Name:: COQ2
Uniprot ID:: Q96H96
Molecular weight:: 45593.67

Reactions

all-trans-Hexaprenyl diphosphate + 4-Hydroxybenzoic acid → 3-Hexaprenyl-4-hydroxybenzoic acid + Pyrophosphate	details

Showing metabocard for 3-Hexaprenyl-4-hydroxybenzoic acid (HMDB0006816)

MOL for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

3D MOL for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

3D SDF for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

3D-SDF for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

PDB for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

3D PDB for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

SMILES for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

INCHI for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

Structure for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

3D Structure for HMDB0006816 (3-Hexaprenyl-4-hydroxybenzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions