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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:32:51 UTC

Update Date

2021-09-24 07:32:51 UTC

HMDB ID

HMDB0304144

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-octaprenyl-4-hydroxybenzoate

Description

3-octaprenyl-4-hydroxybenzoate is a member of the class of compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. 3-octaprenyl-4-hydroxybenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-octaprenyl-4-hydroxybenzoate can be found in a number of food items such as pak choy, spinach, mango, and chervil, which makes 3-octaprenyl-4-hydroxybenzoate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521392D          

 50 50  0  0  0  0            999 V2000
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 38 42  2  0  0  0  0
 33 42  1  0  0  0  0
 30 43  1  0  0  0  0
 26 44  1  0  0  0  0
 22 45  1  0  0  0  0
 18 46  1  0  0  0  0
 14 47  1  0  0  0  0
 10 48  1  0  0  0  0
  6 49  1  0  0  0  0
  2 50  1  0  0  0  0
M  CHG  1  41  -1
M  END

HMDB0304144
     RDKit          3D
3-octaprenyl-4-hydroxybenzoate
119119  0  0  0  0  0  0  0  0999 V2000
   12.1094    3.6935    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667    3.5070    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7843    4.5099   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    2.5215   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6684    1.4320    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711    0.1197   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -1.0761    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357   -1.3137    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086   -1.9469   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -3.1352    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297   -3.0670   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -2.9041   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517   -4.0011   -2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071   -1.8870   -2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -0.7702   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.3730   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.4045   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -2.6453   -2.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.3534   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -0.2680   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    0.6213   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.0142   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.9085   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    0.2085   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.4413   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -1.4207    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -0.9902    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.1522    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    0.2210    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.8046    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477    0.1245    3.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706   -0.0053    3.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -0.7211    3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198    0.4790    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579    0.3638    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471    1.7356    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5631    1.6048    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5937    0.7872    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6778    2.2172   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7581    2.3371   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0366    1.6786   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1430    2.4072   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3594    1.8154   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5197    2.5920   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4565    3.8196   -0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7174    1.9379   -0.1524 O   0  0  0  0  0  1  0  0  0  0  0  0
  -14.5112    0.4414   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4087   -0.2691   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1895    0.3120   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1095   -0.4644   -1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    2.7295    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082    4.0391    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023    4.4204    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5109    5.0845    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3905    3.9068   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0737    5.1655   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    2.4578   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885    1.4791    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381    1.5343    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2999    0.0454   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3492    0.0757    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8050   -2.3227    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0613   -0.5899    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751   -1.1599    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939   -1.7627   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6940   -4.1044   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406   -3.1545    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.0832    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.3445    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957   -4.3409   -3.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011   -4.9087   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -3.6622   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -1.8666   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.8962   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    0.1866   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    0.0561   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5162   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -3.4058   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -3.1191   -3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -2.3852   -3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -2.2207   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.3448   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -0.7662    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.3258   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    1.3300    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.8775   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.5484   -3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -1.9286   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    0.8655    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    0.3865   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -0.9392   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -2.2188    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.9563   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -2.1983    3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -3.0884    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -2.2385    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    0.9950    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.8552    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418    1.0875    3.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.8258    4.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -0.8413    4.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0557   -0.0695    4.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383   -1.6636    3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537   -1.0327    4.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    1.0099    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3099   -0.2495    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4615   -0.1471    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5032    2.1384    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5794    2.4607    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6252   -0.2789    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3580    0.6253    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5991    1.2263    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550    2.8071   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3915    2.0822   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9841    3.4517   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0501    3.4946   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4798   -0.0201   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5571   -1.3515   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2206   -0.0281   -2.1585 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 41  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  8 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 13 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 18 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 23 86  1  0
 23 87  1  0
 23 88  1  0
 24 89  1  0
 25 90  1  0
 25 91  1  0
 26 92  1  0
 26 93  1  0
 28 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 30 98  1  0
 30 99  1  0
 31100  1  0
 31101  1  0
 33102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 38110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 42116  1  0
 47117  1  0
 48118  1  0
 50119  1  0
M  CHG  1  46  -1
M  END


  Mrv1533005141521392D          

 50 50  0  0  0  0            999 V2000
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 38 42  2  0  0  0  0
 33 42  1  0  0  0  0
 30 43  1  0  0  0  0
 26 44  1  0  0  0  0
 22 45  1  0  0  0  0
 18 46  1  0  0  0  0
 14 47  1  0  0  0  0
 10 48  1  0  0  0  0
  6 49  1  0  0  0  0
  2 50  1  0  0  0  0
M  CHG  1  41  -1
M  END
> <DATABASE_ID>
HMDB0304144

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C=CC(=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1

> <INCHI_KEY>
UTIBHEBNILDQKX-UHFFFAOYSA-M

> <FORMULA>
C47H69O3

> <MOLECULAR_WEIGHT>
682.067

> <EXACT_MASS>
681.525219662

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
86.38159698270636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)benzoate

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
14.673830326666668

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475161886890266

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347914248684358

> <JCHEM_PKA_STRONGEST_BASIC>
-6.114865026961756

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
236.99320000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304144
     RDKit          3D
3-octaprenyl-4-hydroxybenzoate
119119  0  0  0  0  0  0  0  0999 V2000
   12.1094    3.6935    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667    3.5070    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7843    4.5099   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    2.5215   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6684    1.4320    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711    0.1197   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -1.0761    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357   -1.3137    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086   -1.9469   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -3.1352    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297   -3.0670   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -2.9041   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517   -4.0011   -2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071   -1.8870   -2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -0.7702   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.3730   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.4045   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -2.6453   -2.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.3534   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -0.2680   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    0.6213   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.0142   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.9085   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    0.2085   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.4413   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -1.4207    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -0.9902    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.1522    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    0.2210    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.8046    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477    0.1245    3.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706   -0.0053    3.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -0.7211    3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198    0.4790    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579    0.3638    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471    1.7356    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5631    1.6048    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5937    0.7872    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6778    2.2172   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7581    2.3371   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0366    1.6786   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1430    2.4072   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3594    1.8154   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5197    2.5920   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4565    3.8196   -0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7174    1.9379   -0.1524 O   0  0  0  0  0  1  0  0  0  0  0  0
  -14.5112    0.4414   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4087   -0.2691   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1895    0.3120   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1095   -0.4644   -1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    2.7295    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082    4.0391    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023    4.4204    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5109    5.0845    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3905    3.9068   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0737    5.1655   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    2.4578   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885    1.4791    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381    1.5343    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2999    0.0454   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3492    0.0757    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8050   -2.3227    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0613   -0.5899    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751   -1.1599    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939   -1.7627   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6940   -4.1044   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406   -3.1545    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.0832    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.3445    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957   -4.3409   -3.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011   -4.9087   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -3.6622   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -1.8666   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.8962   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    0.1866   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    0.0561   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5162   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -3.4058   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -3.1191   -3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -2.3852   -3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -2.2207   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.3448   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -0.7662    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.3258   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    1.3300    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.8775   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.5484   -3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -1.9286   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    0.8655    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    0.3865   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -0.9392   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -2.2188    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.9563   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -2.1983    3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -3.0884    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -2.2385    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    0.9950    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.8552    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418    1.0875    3.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.8258    4.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -0.8413    4.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0557   -0.0695    4.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383   -1.6636    3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537   -1.0327    4.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    1.0099    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3099   -0.2495    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4615   -0.1471    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5032    2.1384    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5794    2.4607    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6252   -0.2789    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3580    0.6253    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5991    1.2263    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550    2.8071   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3915    2.0822   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9841    3.4517   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0501    3.4946   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4798   -0.0201   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5571   -1.3515   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2206   -0.0281   -2.1585 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 41  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  8 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 13 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 18 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 23 86  1  0
 23 87  1  0
 23 88  1  0
 24 89  1  0
 25 90  1  0
 25 91  1  0
 26 92  1  0
 26 93  1  0
 28 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 30 98  1  0
 30 99  1  0
 31100  1  0
 31101  1  0
 33102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 38110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 42116  1  0
 47117  1  0
 48118  1  0
 50119  1  0
M  CHG  1  46  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O-1
HETATM   42  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   48                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   33                                                       
CONECT   43   30                                                            
CONECT   44   26                                                            
CONECT   45   22                                                            
CONECT   46   18                                                            
CONECT   47   14                                                            
CONECT   48   10                                                            
CONECT   49    6                                                            
CONECT   50    2                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

COMPND    HMDB0304144
HETATM    1  C1  UNL     1      12.109   3.693   1.812  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.067   3.507   0.333  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.784   4.510  -0.520  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.436   2.522  -0.242  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.668   1.432   0.408  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.271   0.120  -0.001  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.555  -1.076   0.565  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.436  -1.314   2.025  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.009  -1.947  -0.254  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.299  -3.135   0.191  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.830  -3.067  -0.231  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.688  -2.904  -1.677  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.252  -4.001  -2.540  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.107  -1.887  -2.242  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.510  -0.770  -1.539  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.123  -0.373  -2.003  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.107  -1.404  -1.975  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.315  -2.645  -2.834  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.017  -1.353  -1.265  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.614  -0.268  -0.364  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.515   0.621  -0.800  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.246  -0.014  -1.178  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.206  -0.909  -2.371  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.893   0.208  -0.498  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.154  -0.441  -0.906  1.00  0.00           C  
HETATM   26  C26 UNL     1      -2.748  -1.421   0.014  1.00  0.00           C  
HETATM   27  C27 UNL     1      -3.268  -0.990   1.330  1.00  0.00           C  
HETATM   28  C28 UNL     1      -3.698  -2.152   2.212  1.00  0.00           C  
HETATM   29  C29 UNL     1      -3.316   0.221   1.766  1.00  0.00           C  
HETATM   30  C30 UNL     1      -3.779   0.805   2.983  1.00  0.00           C  
HETATM   31  C31 UNL     1      -4.748   0.125   3.874  1.00  0.00           C  
HETATM   32  C32 UNL     1      -6.071  -0.005   3.218  1.00  0.00           C  
HETATM   33  C33 UNL     1      -7.152  -0.721   3.955  1.00  0.00           C  
HETATM   34  C34 UNL     1      -6.320   0.479   2.034  1.00  0.00           C  
HETATM   35  C35 UNL     1      -7.658   0.364   1.335  1.00  0.00           C  
HETATM   36  C36 UNL     1      -8.247   1.736   1.147  1.00  0.00           C  
HETATM   37  C37 UNL     1      -9.563   1.605   0.419  1.00  0.00           C  
HETATM   38  C38 UNL     1     -10.594   0.787   1.054  1.00  0.00           C  
HETATM   39  C39 UNL     1      -9.678   2.217  -0.709  1.00  0.00           C  
HETATM   40  C40 UNL     1     -10.758   2.337  -1.691  1.00  0.00           C  
HETATM   41  C41 UNL     1     -12.037   1.679  -1.423  1.00  0.00           C  
HETATM   42  C42 UNL     1     -13.143   2.407  -1.021  1.00  0.00           C  
HETATM   43  C43 UNL     1     -14.359   1.815  -0.791  1.00  0.00           C  
HETATM   44  C44 UNL     1     -15.520   2.592  -0.375  1.00  0.00           C  
HETATM   45  O1  UNL     1     -15.457   3.820  -0.216  1.00  0.00           O  
HETATM   46  O2  UNL     1     -16.717   1.938  -0.152  1.00  0.00           O1-
HETATM   47  C45 UNL     1     -14.511   0.441  -0.958  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.409  -0.269  -1.356  1.00  0.00           C  
HETATM   49  C47 UNL     1     -12.189   0.312  -1.589  1.00  0.00           C  
HETATM   50  O3  UNL     1     -11.109  -0.464  -1.991  1.00  0.00           O  
HETATM   51  H1  UNL     1      12.408   2.729   2.261  1.00  0.00           H  
HETATM   52  H2  UNL     1      11.108   4.039   2.121  1.00  0.00           H  
HETATM   53  H3  UNL     1      12.902   4.420   2.064  1.00  0.00           H  
HETATM   54  H4  UNL     1      13.511   5.084   0.086  1.00  0.00           H  
HETATM   55  H5  UNL     1      13.390   3.907  -1.231  1.00  0.00           H  
HETATM   56  H6  UNL     1      12.074   5.165  -1.068  1.00  0.00           H  
HETATM   57  H7  UNL     1      11.458   2.458  -1.351  1.00  0.00           H  
HETATM   58  H8  UNL     1       9.589   1.479   0.200  1.00  0.00           H  
HETATM   59  H9  UNL     1      10.738   1.534   1.531  1.00  0.00           H  
HETATM   60  H10 UNL     1      11.300   0.045  -1.095  1.00  0.00           H  
HETATM   61  H11 UNL     1      12.349   0.076   0.343  1.00  0.00           H  
HETATM   62  H12 UNL     1      10.805  -2.323   2.314  1.00  0.00           H  
HETATM   63  H13 UNL     1      11.061  -0.590   2.581  1.00  0.00           H  
HETATM   64  H14 UNL     1       9.375  -1.160   2.381  1.00  0.00           H  
HETATM   65  H15 UNL     1      10.094  -1.763  -1.336  1.00  0.00           H  
HETATM   66  H16 UNL     1       9.694  -4.104  -0.115  1.00  0.00           H  
HETATM   67  H17 UNL     1       9.241  -3.155   1.319  1.00  0.00           H  
HETATM   68  H18 UNL     1       7.409  -4.083   0.021  1.00  0.00           H  
HETATM   69  H19 UNL     1       7.290  -2.345   0.348  1.00  0.00           H  
HETATM   70  H20 UNL     1       7.496  -4.341  -3.278  1.00  0.00           H  
HETATM   71  H21 UNL     1       8.501  -4.909  -1.947  1.00  0.00           H  
HETATM   72  H22 UNL     1       9.140  -3.662  -3.109  1.00  0.00           H  
HETATM   73  H23 UNL     1       7.053  -1.867  -3.349  1.00  0.00           H  
HETATM   74  H24 UNL     1       6.487  -0.896  -0.450  1.00  0.00           H  
HETATM   75  H25 UNL     1       7.121   0.187  -1.679  1.00  0.00           H  
HETATM   76  H26 UNL     1       5.256   0.056  -3.048  1.00  0.00           H  
HETATM   77  H27 UNL     1       4.853   0.516  -1.402  1.00  0.00           H  
HETATM   78  H28 UNL     1       4.890  -3.406  -2.273  1.00  0.00           H  
HETATM   79  H29 UNL     1       3.330  -3.119  -3.041  1.00  0.00           H  
HETATM   80  H30 UNL     1       4.757  -2.385  -3.808  1.00  0.00           H  
HETATM   81  H31 UNL     1       2.329  -2.221  -1.335  1.00  0.00           H  
HETATM   82  H32 UNL     1       3.471   0.345  -0.002  1.00  0.00           H  
HETATM   83  H33 UNL     1       2.245  -0.766   0.600  1.00  0.00           H  
HETATM   84  H34 UNL     1       1.837   1.326  -1.613  1.00  0.00           H  
HETATM   85  H35 UNL     1       1.305   1.330   0.062  1.00  0.00           H  
HETATM   86  H36 UNL     1       1.212  -0.877  -2.891  1.00  0.00           H  
HETATM   87  H37 UNL     1      -0.519  -0.548  -3.150  1.00  0.00           H  
HETATM   88  H38 UNL     1       0.046  -1.929  -2.035  1.00  0.00           H  
HETATM   89  H39 UNL     1      -0.851   0.866   0.341  1.00  0.00           H  
HETATM   90  H40 UNL     1      -2.894   0.387  -1.165  1.00  0.00           H  
HETATM   91  H41 UNL     1      -2.025  -0.939  -1.921  1.00  0.00           H  
HETATM   92  H42 UNL     1      -1.980  -2.219   0.234  1.00  0.00           H  
HETATM   93  H43 UNL     1      -3.620  -1.956  -0.481  1.00  0.00           H  
HETATM   94  H44 UNL     1      -3.074  -2.198   3.121  1.00  0.00           H  
HETATM   95  H45 UNL     1      -3.392  -3.088   1.649  1.00  0.00           H  
HETATM   96  H46 UNL     1      -4.769  -2.238   2.336  1.00  0.00           H  
HETATM   97  H47 UNL     1      -2.941   0.995   1.008  1.00  0.00           H  
HETATM   98  H48 UNL     1      -4.225   1.855   2.812  1.00  0.00           H  
HETATM   99  H49 UNL     1      -2.842   1.087   3.602  1.00  0.00           H  
HETATM  100  H50 UNL     1      -4.858   0.826   4.777  1.00  0.00           H  
HETATM  101  H51 UNL     1      -4.422  -0.841   4.301  1.00  0.00           H  
HETATM  102  H52 UNL     1      -8.056  -0.069   4.047  1.00  0.00           H  
HETATM  103  H53 UNL     1      -7.438  -1.664   3.409  1.00  0.00           H  
HETATM  104  H54 UNL     1      -6.854  -1.033   4.969  1.00  0.00           H  
HETATM  105  H55 UNL     1      -5.555   1.010   1.489  1.00  0.00           H  
HETATM  106  H56 UNL     1      -8.310  -0.249   1.954  1.00  0.00           H  
HETATM  107  H57 UNL     1      -7.461  -0.147   0.382  1.00  0.00           H  
HETATM  108  H58 UNL     1      -8.503   2.138   2.166  1.00  0.00           H  
HETATM  109  H59 UNL     1      -7.579   2.461   0.672  1.00  0.00           H  
HETATM  110  H60 UNL     1     -10.625  -0.279   0.688  1.00  0.00           H  
HETATM  111  H61 UNL     1     -10.358   0.625   2.167  1.00  0.00           H  
HETATM  112  H62 UNL     1     -11.599   1.226   1.078  1.00  0.00           H  
HETATM  113  H63 UNL     1      -8.755   2.807  -1.049  1.00  0.00           H  
HETATM  114  H64 UNL     1     -10.391   2.082  -2.733  1.00  0.00           H  
HETATM  115  H65 UNL     1     -10.984   3.452  -1.756  1.00  0.00           H  
HETATM  116  H66 UNL     1     -13.050   3.495  -0.880  1.00  0.00           H  
HETATM  117  H67 UNL     1     -15.480  -0.020  -0.776  1.00  0.00           H  
HETATM  118  H68 UNL     1     -13.557  -1.352  -1.480  1.00  0.00           H  
HETATM  119  H69 UNL     1     -10.221  -0.028  -2.158  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    4    4
CONECT    3   54   55   56
CONECT    4    5   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8    9    9
CONECT    8   62   63   64
CONECT    9   10   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   14   14
CONECT   13   70   71   72
CONECT   14   15   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   19   19
CONECT   18   78   79   80
CONECT   19   20   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   24   24
CONECT   23   86   87   88
CONECT   24   25   89
CONECT   25   26   90   91
CONECT   26   27   92   93
CONECT   27   28   29   29
CONECT   28   94   95   96
CONECT   29   30   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33   34   34
CONECT   33  102  103  104
CONECT   34   35  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38   39   39
CONECT   38  110  111  112
CONECT   39   40  113
CONECT   40   41  114  115
CONECT   41   42   42   49
CONECT   42   43  116
CONECT   43   44   47   47
CONECT   44   45   45   46
CONECT   47   48  117
CONECT   48   49   49  118
CONECT   49   50
CONECT   50  119
END

HMDB0304144
     RDKit          3D
3-octaprenyl-4-hydroxybenzoate
119119  0  0  0  0  0  0  0  0999 V2000
   12.1094    3.6935    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667    3.5070    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7843    4.5099   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    2.5215   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6684    1.4320    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711    0.1197   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -1.0761    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357   -1.3137    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086   -1.9469   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -3.1352    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297   -3.0670   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -2.9041   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517   -4.0011   -2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071   -1.8870   -2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -0.7702   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.3730   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.4045   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -2.6453   -2.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.3534   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -0.2680   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    0.6213   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.0142   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.9085   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    0.2085   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.4413   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -1.4207    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -0.9902    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.1522    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    0.2210    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.8046    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477    0.1245    3.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706   -0.0053    3.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -0.7211    3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3198    0.4790    2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579    0.3638    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471    1.7356    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5631    1.6048    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5937    0.7872    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6778    2.2172   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7581    2.3371   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0366    1.6786   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1430    2.4072   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3594    1.8154   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5197    2.5920   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4565    3.8196   -0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7174    1.9379   -0.1524 O   0  0  0  0  0  1  0  0  0  0  0  0
  -14.5112    0.4414   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4087   -0.2691   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1895    0.3120   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1095   -0.4644   -1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    2.7295    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082    4.0391    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023    4.4204    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5109    5.0845    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3905    3.9068   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0737    5.1655   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    2.4578   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885    1.4791    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381    1.5343    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2999    0.0454   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3492    0.0757    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8050   -2.3227    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0613   -0.5899    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751   -1.1599    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939   -1.7627   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6940   -4.1044   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406   -3.1545    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -4.0832    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.3445    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957   -4.3409   -3.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011   -4.9087   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -3.6622   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -1.8666   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.8962   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    0.1866   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    0.0561   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5162   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -3.4058   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -3.1191   -3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -2.3852   -3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -2.2207   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.3448   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -0.7662    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.3258   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    1.3300    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.8775   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.5484   -3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -1.9286   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    0.8655    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    0.3865   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -0.9392   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -2.2188    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.9563   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -2.1983    3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -3.0884    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -2.2385    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    0.9950    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.8552    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418    1.0875    3.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.8258    4.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -0.8413    4.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0557   -0.0695    4.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383   -1.6636    3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537   -1.0327    4.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    1.0099    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3099   -0.2495    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4615   -0.1471    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5032    2.1384    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5794    2.4607    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6252   -0.2789    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3580    0.6253    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5991    1.2263    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7550    2.8071   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3915    2.0822   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9841    3.4517   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0501    3.4946   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4798   -0.0201   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5571   -1.3515   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2206   -0.0281   -2.1585 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 41  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  8 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 13 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 18 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 23 86  1  0
 23 87  1  0
 23 88  1  0
 24 89  1  0
 25 90  1  0
 25 91  1  0
 26 92  1  0
 26 93  1  0
 28 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 30 98  1  0
 30 99  1  0
 31100  1  0
 31101  1  0
 33102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 38110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 42116  1  0
 47117  1  0
 48118  1  0
 50119  1  0
M  CHG  1  46  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Carboxy-2-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)benzen-1-olic acid	Generator
3-Octaprenyl-4-hydroxybenzoic acid	Generator

Chemical Formula

C₄₇H₆₉O₃

Average Molecular Weight

682.067

Monoisotopic Molecular Weight

681.525219662

IUPAC Name

4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)benzoate

Traditional Name

4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C=CC(=C1)C([O-])=O

InChI Identifier

InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1

InChI Key

UTIBHEBNILDQKX-UHFFFAOYSA-M

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

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a 4-hydroxy-3-polyprenylbenzoate (3-OCTAPRENYL-4-HYDROXYBENZOATE )

Ontology

Not Available

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.56	ALOGPS
logP	14.67	ChemAxon
logS	-6.4	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	1	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	236.99 m³·mol⁻¹	ChemAxon
Polarizability	86.38 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
AllCCS	[M+H]+	270.724	32859911
AllCCS	[M+H-H2O]+	269.559	32859911
AllCCS	[M+Na]+	272.11	32859911
AllCCS	[M+NH4]+	271.801	32859911
AllCCS	[M-H]-	248.404	32859911
AllCCS	[M+Na-2H]-	252.24	32859911
AllCCS	[M+HCOO]-	256.547	32859911
DeepCCS	[M+H]+	246.61	30932474
DeepCCS	[M-H]-	244.214	30932474
DeepCCS	[M-2H]-	277.098	30932474
DeepCCS	[M+Na]+	252.522	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-octaprenyl-4-hydroxybenzoate 10V, Negative-QTOF	splash10-001r-0000009000-a00f65f4880222986637	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-octaprenyl-4-hydroxybenzoate 20V, Negative-QTOF	splash10-000i-0000009000-32fdb755e14fa6b35649	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-octaprenyl-4-hydroxybenzoate 40V, Negative-QTOF	splash10-00di-0100009000-48e3f33dc4fec452bf29	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030449

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76170714

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-octaprenyl-4-hydroxybenzoate (HMDB0304144)

MOL for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

3D MOL for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

3D SDF for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

3D-SDF for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

PDB for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

3D PDB for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

SMILES for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

INCHI for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

Structure for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

3D Structure for HMDB0304144 (3-octaprenyl-4-hydroxybenzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra