MiMeDB: Showing metabocard for 3-Hexaprenyl-4,5-dihydroxybenzoic acid (MMDBc0032988)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:30:06 UTC

Update Date

2024-04-30 19:57:57 UTC

Metabolite ID

MMDBc0032988

Metabolite Identification

Common Name

3-Hexaprenyl-4,5-dihydroxybenzoic acid

Description

3-Hexaprenyl-4,5-Dihydroxybenzoic acid, also known as 3,4-dihydroxy-5-hexaprenylbenzoate or dhhpba, belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group. 3-Hexaprenyl-4,5-Dihydroxybenzoic 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 02231218542D          

 41 41  0  0  0  0            999 V2000
   21.6445   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3590   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0734   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7879   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0734  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5024   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7866   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5011   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9300   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3577   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0721   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3577  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7853   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4998   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2142   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4998  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5022   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2168   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6458   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018   -7.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915   -9.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915   -7.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880  -10.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -7.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880   -6.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   -9.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -6.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984   -6.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 12  1  0  0  0  0
 10  1  1  0  0  0  0
  4  6  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 22 24  1  0  0  0  0
 12 13  1  0  0  0  0
 23 25  2  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
 13 14  2  0  0  0  0
 25 27  1  0  0  0  0
 26 17  1  0  0  0  0
  7  8  1  0  0  0  0
  6 28  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14 16  1  0  0  0  0
 29 31  1  0  0  0  0
 15  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
  9 11  1  0  0  0  0
 19 21  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 35 37  2  0  0  0  0
M  END

HMDB0001063
     RDKit          3D
3-Hexaprenyl-4,5-Dihydroxybenzoic acid
 95 95  0  0  0  0  0  0  0  0999 V2000
  -11.4323    2.6178   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5152    2.0650   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6971    2.9997   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4257    0.7650   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5217    0.2290   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776   -0.7205   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6364   -1.1873    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902   -1.9280    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099   -0.9480    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820   -1.4143    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -0.2900    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    0.3109    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.5791    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1595   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    0.4402   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.6138   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.4470   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -2.5966   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.3353    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -2.2437    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -1.4784    2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -0.7767    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    0.2768    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -1.0578    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342   -0.3945    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -1.4098   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   -0.7305   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    0.2977   -2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528   -1.0315   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091   -0.4081   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5551    0.2655   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    1.6342   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3848    2.3050   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    3.7574    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1403    4.3460    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4316    4.5085   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3091    1.5726    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3658    0.2136    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.5810    1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803   -0.4400   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268   -1.8175   -0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8345    3.5996   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9241    2.9586    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5916    2.8027   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0235    0.0644   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1239   -0.3261    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9199   -0.4041   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7692   -2.1856    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -0.5777    3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    0.5577    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    2.0323    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0575    1.3926    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -1.0903   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.9921   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    1.1791   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.3365   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -0.1919   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -2.5761   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.5332   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -2.4436   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -0.5656    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.7686    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -3.0712    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -0.6951    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4464    1.1751    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1667    0.4371   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.0571    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -2.0919    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -2.0326   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    0.4196   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.2920   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -0.0516   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437   -1.7865   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374   -1.2479   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301    0.2531   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8024    2.2201   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644    4.2293   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0150    2.0444    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9409   -0.2147    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -2.3849    0.0515 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
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 36 92  1  0
 37 93  1  0
 39 94  1  0
 41 95  1  0
M  END


  Mrv0541 02231218542D          

 41 41  0  0  0  0            999 V2000
   21.6445   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3590   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0734   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7879   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0734  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5024   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7866   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5011   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9300   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3577   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0721   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3577  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7853   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4998   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2142   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4998  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5022   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2168   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6458   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018   -7.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915   -9.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915   -7.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880  -10.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -7.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880   -6.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   -9.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -6.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984   -6.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 12  1  0  0  0  0
 10  1  1  0  0  0  0
  4  6  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 22 24  1  0  0  0  0
 12 13  1  0  0  0  0
 23 25  2  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
 13 14  2  0  0  0  0
 25 27  1  0  0  0  0
 26 17  1  0  0  0  0
  7  8  1  0  0  0  0
  6 28  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14 16  1  0  0  0  0
 29 31  1  0  0  0  0
 15  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
  9 11  1  0  0  0  0
 19 21  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032988

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+

> <INCHI_KEY>
VEPICJBQCOUQPI-IRVXXIIISA-N

> <FORMULA>
C37H54O4

> <MOLECULAR_WEIGHT>
562.8223

> <EXACT_MASS>
562.402210216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
70.24551759046041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <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]-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
11.050836455000002

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.279265526650002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1281674458459845

> <JCHEM_PKA_STRONGEST_BASIC>
-6.349574389344849

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
180.53180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dhhpba

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001063
     RDKit          3D
3-Hexaprenyl-4,5-Dihydroxybenzoic acid
 95 95  0  0  0  0  0  0  0  0999 V2000
  -11.4323    2.6178   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5152    2.0650   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6971    2.9997   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4257    0.7650   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5217    0.2290   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776   -0.7205   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6364   -1.1873    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902   -1.9280    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099   -0.9480    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820   -1.4143    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -0.2900    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    0.3109    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.5791    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1595   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    0.4402   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.6138   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.4470   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -2.5966   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.3353    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -2.2437    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -1.4784    2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -0.7767    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    0.2768    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -1.0578    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342   -0.3945    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -1.4098   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   -0.7305   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    0.2977   -2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528   -1.0315   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091   -0.4081   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5551    0.2655   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    1.6342   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3848    2.3050   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    3.7574    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1403    4.3460    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4316    4.5085   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3091    1.5726    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3658    0.2136    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.5810    1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803   -0.4400   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268   -1.8175   -0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8345    3.5996   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8659    2.8758   -3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2617    1.9359   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9241    2.9586    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8667    4.0571   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5916    2.8027   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0235    0.0644   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1239   -0.3261    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9867    1.0216    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358   -0.2266   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9643   -1.5742   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7480   -2.9414    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0321   -1.3786    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2966   -1.9919    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199   -0.4041   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998   -1.9878    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -2.1856    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -0.5777    3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    0.5577    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    2.0323    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    2.2568    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    1.3926    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -1.0903   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.9921   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    1.1791   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.3365   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -0.1919   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -2.5761   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.5332   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -2.4436   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -0.5656    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.7686    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -3.0712    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -0.6951    2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -2.1616    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -0.0292   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.1751    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.6769    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -1.8382    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    0.4371   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.0571    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -2.0919    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -2.0326   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    0.4196   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.2920   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -0.0516   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437   -1.7865   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374   -1.2479   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301    0.2531   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8024    2.2201   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644    4.2293   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0150    2.0444    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9409   -0.2147    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -2.3849    0.0515 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
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 17 19  2  0
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 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  1  0
 38 40  2  0
 40 41  1  0
 40 31  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 23 77  1  0
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 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 32 91  1  0
 36 92  1  0
 37 93  1  0
 39 94  1  0
 41 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  C   UNK     0      40.403 -17.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.737 -16.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.070 -17.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.404 -16.473   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.070 -18.783   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.738 -17.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.068 -17.243   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.402 -16.473   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.736 -17.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.069 -16.473   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.736 -18.783   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.734 -17.243   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.067 -16.473   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.401 -17.243   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.735 -16.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.401 -18.783   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.399 -17.243   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.733 -16.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.066 -17.243   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.400 -16.473   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.066 -18.783   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.071 -17.243   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.405 -16.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.737 -16.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.738 -17.243   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.072 -16.473   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.738 -18.783   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.071 -16.473   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.405 -17.243   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.739 -16.473   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.405 -18.783   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.737 -14.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.411 -17.237   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.411 -14.154   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.065 -16.471   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.404 -18.775   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.065 -14.926   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.404 -12.602   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.733 -17.230   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.059 -11.843   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.730 -11.843   0.000  0.00  0.00           O+0
CONECT    1   10    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    5    2                                                  
CONECT    4    6    3                                                       
CONECT    5    3                                                            
CONECT    6    4   28                                                       
CONECT    7    8   15                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    1    9                                                       
CONECT   11    9                                                            
CONECT   12   20   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    7                                                       
CONECT   16   14                                                            
CONECT   17   26   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   12   19                                                       
CONECT   21   19                                                            
CONECT   22   23   24                                                       
CONECT   23   22   25                                                       
CONECT   24   22   32   33                                                  
CONECT   25   23   26   27                                                  
CONECT   26   25   17                                                       
CONECT   27   25                                                            
CONECT   28    6   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   34                                                       
CONECT   33   24   35   36                                                  
CONECT   34   32   37   38                                                  
CONECT   35   33   39   37                                                  
CONECT   36   33                                                            
CONECT   37   34   35                                                       
CONECT   38   34   40   41                                                  
CONECT   39   35                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

COMPND    HMDB0001063
HETATM    1  C1  UNL     1     -11.432   2.618  -2.558  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.515   2.065  -1.514  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.697   3.000  -0.730  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.426   0.765  -1.284  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.522   0.229  -0.256  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.478  -0.721  -0.825  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.636  -1.187   0.303  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.190  -1.928   1.466  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.310  -0.948   0.308  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.482  -1.414   1.431  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.750  -0.290   2.052  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.725   0.311   1.182  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.018   1.579   1.639  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.392  -0.159  -0.003  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.351   0.440  -0.905  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.545  -0.614  -1.557  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.750  -1.447  -0.657  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.078  -2.597  -1.219  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.645  -1.335   0.655  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.197  -2.244   1.482  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.271  -1.478   2.209  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.213  -0.777   1.327  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.761   0.277   0.414  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.532  -1.058   1.334  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.534  -0.395   0.474  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.269  -1.410  -0.402  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.269  -0.730  -1.265  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.871   0.298  -2.244  1.00  0.00           C  
HETATM   29  C29 UNL     1       7.553  -1.032  -1.176  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.609  -0.408  -1.991  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.555   0.265  -1.074  1.00  0.00           C  
HETATM   32  C32 UNL     1       9.524   1.634  -0.935  1.00  0.00           C  
HETATM   33  C33 UNL     1      10.385   2.305  -0.091  1.00  0.00           C  
HETATM   34  C34 UNL     1      10.349   3.757   0.056  1.00  0.00           C  
HETATM   35  O1  UNL     1      11.140   4.346   0.828  1.00  0.00           O  
HETATM   36  O2  UNL     1       9.432   4.509  -0.664  1.00  0.00           O  
HETATM   37  C35 UNL     1      11.309   1.573   0.639  1.00  0.00           C  
HETATM   38  C36 UNL     1      11.366   0.214   0.523  1.00  0.00           C  
HETATM   39  O3  UNL     1      12.262  -0.581   1.220  1.00  0.00           O  
HETATM   40  C37 UNL     1      10.480  -0.440  -0.341  1.00  0.00           C  
HETATM   41  O4  UNL     1      10.527  -1.817  -0.468  1.00  0.00           O  
HETATM   42  H1  UNL     1     -11.834   3.600  -2.189  1.00  0.00           H  
HETATM   43  H2  UNL     1     -10.866   2.876  -3.488  1.00  0.00           H  
HETATM   44  H3  UNL     1     -12.262   1.936  -2.785  1.00  0.00           H  
HETATM   45  H4  UNL     1      -9.924   2.959   0.359  1.00  0.00           H  
HETATM   46  H5  UNL     1      -9.867   4.057  -1.029  1.00  0.00           H  
HETATM   47  H6  UNL     1      -8.592   2.803  -0.852  1.00  0.00           H  
HETATM   48  H7  UNL     1     -11.024   0.064  -1.856  1.00  0.00           H  
HETATM   49  H8  UNL     1     -10.124  -0.326   0.483  1.00  0.00           H  
HETATM   50  H9  UNL     1      -8.987   1.022   0.302  1.00  0.00           H  
HETATM   51  H10 UNL     1      -7.836  -0.227  -1.571  1.00  0.00           H  
HETATM   52  H11 UNL     1      -8.964  -1.574  -1.355  1.00  0.00           H  
HETATM   53  H12 UNL     1      -7.748  -2.941   1.453  1.00  0.00           H  
HETATM   54  H13 UNL     1      -8.032  -1.379   2.406  1.00  0.00           H  
HETATM   55  H14 UNL     1      -9.297  -1.992   1.329  1.00  0.00           H  
HETATM   56  H15 UNL     1      -5.920  -0.404  -0.513  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.100  -1.988   2.180  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.769  -2.186   1.041  1.00  0.00           H  
HETATM   59  H18 UNL     1      -4.298  -0.578   3.048  1.00  0.00           H  
HETATM   60  H19 UNL     1      -5.454   0.558   2.340  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.702   2.032   2.408  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.990   2.257   0.778  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.058   1.393   2.099  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.891  -1.090  -0.334  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.928   0.992  -1.691  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.728   1.179  -0.342  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.267  -1.337  -2.072  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.902  -0.192  -2.392  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.076  -2.576  -2.312  1.00  0.00           H  
HETATM   70  H29 UNL     1      -0.344  -3.533  -0.851  1.00  0.00           H  
HETATM   71  H30 UNL     1       1.136  -2.444  -1.004  1.00  0.00           H  
HETATM   72  H31 UNL     1      -1.165  -0.566   1.175  1.00  0.00           H  
HETATM   73  H32 UNL     1      -0.455  -2.769   2.224  1.00  0.00           H  
HETATM   74  H33 UNL     1       0.635  -3.071   0.868  1.00  0.00           H  
HETATM   75  H34 UNL     1       0.798  -0.695   2.869  1.00  0.00           H  
HETATM   76  H35 UNL     1       1.780  -2.162   2.931  1.00  0.00           H  
HETATM   77  H36 UNL     1       1.821  -0.029  -0.630  1.00  0.00           H  
HETATM   78  H37 UNL     1       2.446   1.175   0.529  1.00  0.00           H  
HETATM   79  H38 UNL     1       0.745   0.677   0.613  1.00  0.00           H  
HETATM   80  H39 UNL     1       3.816  -1.838   2.045  1.00  0.00           H  
HETATM   81  H40 UNL     1       4.167   0.437  -0.128  1.00  0.00           H  
HETATM   82  H41 UNL     1       5.291   0.057   1.182  1.00  0.00           H  
HETATM   83  H42 UNL     1       5.798  -2.092   0.309  1.00  0.00           H  
HETATM   84  H43 UNL     1       4.552  -2.033  -0.969  1.00  0.00           H  
HETATM   85  H44 UNL     1       4.771   0.420  -2.183  1.00  0.00           H  
HETATM   86  H45 UNL     1       6.306   1.292  -2.038  1.00  0.00           H  
HETATM   87  H46 UNL     1       6.095  -0.052  -3.280  1.00  0.00           H  
HETATM   88  H47 UNL     1       7.844  -1.786  -0.457  1.00  0.00           H  
HETATM   89  H48 UNL     1       9.137  -1.248  -2.531  1.00  0.00           H  
HETATM   90  H49 UNL     1       8.230   0.253  -2.781  1.00  0.00           H  
HETATM   91  H50 UNL     1       8.802   2.220  -1.503  1.00  0.00           H  
HETATM   92  H51 UNL     1       8.464   4.229  -0.765  1.00  0.00           H  
HETATM   93  H52 UNL     1      12.015   2.044   1.322  1.00  0.00           H  
HETATM   94  H53 UNL     1      12.941  -0.215   1.866  1.00  0.00           H  
HETATM   95  H54 UNL     1      11.191  -2.385   0.052  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4    4
CONECT    3   45   46   47
CONECT    4    5   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8    9    9
CONECT    8   53   54   55
CONECT    9   10   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   14   14
CONECT   13   61   62   63
CONECT   14   15   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   19   19
CONECT   18   69   70   71
CONECT   19   20   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   24   24
CONECT   23   77   78   79
CONECT   24   25   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   29   29
CONECT   28   85   86   87
CONECT   29   30   88
CONECT   30   31   89   90
CONECT   31   32   32   40
CONECT   32   33   91
CONECT   33   34   37   37
CONECT   34   35   35   36
CONECT   36   92
CONECT   37   38   93
CONECT   38   39   40   40
CONECT   39   94
CONECT   40   41
CONECT   41   95
END

HMDB0001063
     RDKit          3D
3-Hexaprenyl-4,5-Dihydroxybenzoic acid
 95 95  0  0  0  0  0  0  0  0999 V2000
  -11.4323    2.6178   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5152    2.0650   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6971    2.9997   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4257    0.7650   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5217    0.2290   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776   -0.7205   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6364   -1.1873    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1902   -1.9280    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099   -0.9480    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820   -1.4143    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -0.2900    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    0.3109    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    1.5791    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.1595   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    0.4402   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.6138   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.4470   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -2.5966   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.3353    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -2.2437    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -1.4784    2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -0.7767    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    0.2768    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -1.0578    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342   -0.3945    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -1.4098   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   -0.7305   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    0.2977   -2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528   -1.0315   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091   -0.4081   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5551    0.2655   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    1.6342   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3848    2.3050   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    3.7574    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1403    4.3460    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4316    4.5085   -0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3091    1.5726    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3658    0.2136    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.5810    1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803   -0.4400   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268   -1.8175   -0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8345    3.5996   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8659    2.8758   -3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
3-Hexaprenyl-4,5-dihydroxybenzoate	ChEBI
3,4-Dihydroxy-5-hexaprenylbenzoate	HMDB
3,4-Dihydroxy-5-hexaprenylbenzoic acid	HMDB
Dhhpba	HMDB

Molecular Formula

C₃₇H₅₄O₄

Average Mass

562.8223

Monoisotopic Mass

562.402210216

IUPAC Name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid

Traditional Name

dhhpba

CAS Registry Number

63975-40-6

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+

InChI Key

VEPICJBQCOUQPI-IRVXXIIISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylbenzene-1,2-diols

Alternative Parents

Substituents

Polyprenylbenzene-1,2-diol
Sesterterpenoid
Dihydroxybenzoic acid
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dihydroxybenzoic acid (CHEBI:18081 )
Ubiquinones (LMPR02010043 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00057 g/L	ALOGPS
logP	8.41	ALOGPS
logP	11.05	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	180.53 m³·mol⁻¹	ChemAxon
Polarizability	70.25 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-3394440000-9ca4e15a8864fbc5776d	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-5375429000-ea197f75d2ee1687f247	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("3-Hexaprenyl-4,5-Dihydroxybenzoic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xs-0212090000-04095cbd227edc49a7a1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0849150000-639873a7488c1a696007	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00tb-1769200000-4cbbd0cfab58c6dd3764	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-a08e91d9fefaf0f162ff	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0000090000-99d552c5bbb95acff7ff	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfs-1702690000-7f58130fe1eabd49d71c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-ab699c4e48dd66694a10	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02mi-0801190000-5746ee5667f6804445e3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdk-2903720000-6606158339c54cc426d2	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1102690000-f4b5588e3e3d17d76262	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00li-1319400000-aa11a41d3c2156681370	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-0898400000-2eab6c20b158a56bdbf7	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192083	Hexaprenyldihydroxybenzoate methyltransferase, mitochondrial	Unknown	Q9NZJ6	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0001063

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022402

KNApSAcK ID

Not Available

Chemspider ID

4444330

KEGG Compound ID

C05200

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5976

PubChem Compound

5280760

PDB ID

Not Available

ChEBI ID

18081

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 3-Hexaprenyl-4,5-dihydroxybenzoic acid (MMDBc0032988)

MOL for #<Metabolite:0x00007fdb34bcbbe8>

3D MOL for #<Metabolite:0x00007fdb34bcbbe8>

3D SDF for #<Metabolite:0x00007fdb34bcbbe8>

3D-SDF for #<Metabolite:0x00007fdb34bcbbe8>

PDB for #<Metabolite:0x00007fdb34bcbbe8>

3D PDB for #<Metabolite:0x00007fdb34bcbbe8>

SMILES for #<Metabolite:0x00007fdb34bcbbe8>

INCHI for #<Metabolite:0x00007fdb34bcbbe8>

Structure for #<Metabolite:0x00007fdb34bcbbe8>

3D Structure for #<Metabolite:0x00007fdb34bcbbe8>