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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:29:50 UTC

Update Date

2021-09-24 07:29:50 UTC

HMDB ID

HMDB0304138

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate

Description

3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate, also known as 3-octaprenyl-4-hydroxy-5-methoxybenzoate, is a member of the class of compounds known as tetraterpenoids. Tetraterpenoids are terpenoid molecules containing 10 consecutively linked isoprene units. 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate can be found in a number of food items such as coriander, cloves, passion fruit, and sunburst squash (pattypan squash), which makes 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131514092D          

 59 59  0  0  0  0            999 V2000
   22.8631    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   20.0052    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
   17.1473    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
   14.2894    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
   11.4315    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
    8.5737    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
    5.7158    2.4750    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
    2.8579    2.4750    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
    1.4289    0.8250    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
   22.1486    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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   -0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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  5  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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 17  1  0  0  0  0
 33 32  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 18  2  0  0  0  0
 37  3  1  0  0  0  0
 37 19  1  0  0  0  0
 37 20  2  0  0  0  0
 38  4  1  0  0  0  0
 38 21  1  0  0  0  0
 38 22  2  0  0  0  0
 39  5  1  0  0  0  0
 39 23  1  0  0  0  0
 39 24  2  0  0  0  0
 40  6  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41  7  1  0  0  0  0
 41 27  1  0  0  0  0
 41 28  2  0  0  0  0
 42  8  1  0  0  0  0
 42 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43  9  1  0  0  0  0
 43 31  1  0  0  0  0
 43 32  2  0  0  0  0
 44 33  1  0  0  0  0
 44 34  2  0  0  0  0
 45 34  1  0  0  0  0
 45 35  2  0  0  0  0
 46 35  1  0  0  0  0
 47 44  1  0  0  0  0
 47 46  2  0  0  0  0
 48 45  1  0  0  0  0
 49 47  1  0  0  0  0
 50 48  2  0  0  0  0
 51 48  1  0  0  0  0
 52 10  1  0  0  0  0
 52 46  1  0  0  0  0
 53 20  1  0  0  0  0
 54 22  1  0  0  0  0
 55 24  1  0  0  0  0
 56 26  1  0  0  0  0
 57 28  1  0  0  0  0
 58 30  1  0  0  0  0
 59 32  1  0  0  0  0
M  CHG  1  49  -1
M  END

HMDB0304138
     RDKit          3D
3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate
123123  0  0  0  0  0  0  0  0999 V2000
   17.0981    0.6584    2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9180   -0.0228    2.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2014    0.3875    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6395    1.4570    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9009    1.8273   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3433    2.9501   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3791    3.5998   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6160    3.3522   -2.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7452    1.1565   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2970    0.0826   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0455   -0.6500   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159   -0.1946    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8033    0.3251   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162    0.3881   -1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7371    0.7917    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    0.1560    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    0.1800   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    0.8500   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802    1.5601    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.9129   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    0.3682   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.0376   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.4318   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -0.3785   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -2.8559   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -3.4295   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -2.7707    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -2.1716    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.1527   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -1.4885    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.0200    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -1.1955    2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194   -0.4805    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456   -0.5006    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.3460    3.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176   -0.0815    3.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6783    0.0482    2.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3536   -1.0165    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -2.3325    3.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4653   -0.9528    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7090    0.4899    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8450    0.5742    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7587    1.0707   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4438    1.5921   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9670    1.1169   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1587    0.5590   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3517    0.6344   -2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4031    1.3295   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4018    2.0131   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6060    1.4124   -2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0493   -0.2720    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6652   -1.3502    1.5916 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.8621    0.6116    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8064    1.7036    2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5518    0.2224    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5426    1.9851    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6007    3.4937   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097    1.4908   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8121   -0.6928   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2432   -1.7172   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157   -0.2934    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    0.9198   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514    1.0212   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239   -0.6181   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    0.7120    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6904    1.9202    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290   -0.8991    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    0.6333    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -0.3442   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    2.3156    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    2.1640   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.8615    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    1.9829   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    0.3964   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.4507   -3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.0505   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -1.8102   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.0669   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -0.8267    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    0.4826    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -3.4855   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -3.0652    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -3.5475   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -4.4946   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -2.8026    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.5110   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -3.1832   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.9261   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.3998    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.4217    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -3.0760    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -1.9435    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.1641    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3087    0.2750    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -0.3168    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -1.4854    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.2865    4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756    1.4013    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778    0.5386    4.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445   -1.1449    4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9029    1.0210    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -2.5897    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886   -3.1188    2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2337   -2.3329    4.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3746   -1.3322    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1513   -1.5464    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9119    1.1092    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7949    0.9122    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7983    0.1944    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6867    0.7752   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902    2.3709   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6173    2.0616   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7971    0.4878   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1835    2.1782   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9899   -0.5099   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3409    1.1825   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3120    0.1258   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2598    1.2400    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3758    2.5509   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6241    2.7791   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2892    0.5966   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0381    2.4171   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2269    1.3409   -3.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 10 51  2  0
 51 52  1  0
 51  3  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  8 57  1  0
  9 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
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 22 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 34 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 44110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 49118  1  0
 49119  1  0
 49120  1  0
 50121  1  0
 50122  1  0
 50123  1  0
M  CHG  1  52  -1
M  END


  Mrv1533007131514092D          

 59 59  0  0  0  0            999 V2000
   22.8631    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   20.0052    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
   17.1473    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
   14.2894    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
   11.4315    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
    8.5737    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
    5.7158    2.4750    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
    2.8579    2.4750    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
    1.4289    0.8250    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
   22.1486    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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   -0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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  5  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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 17  1  0  0  0  0
 33 32  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 18  2  0  0  0  0
 37  3  1  0  0  0  0
 37 19  1  0  0  0  0
 37 20  2  0  0  0  0
 38  4  1  0  0  0  0
 38 21  1  0  0  0  0
 38 22  2  0  0  0  0
 39  5  1  0  0  0  0
 39 23  1  0  0  0  0
 39 24  2  0  0  0  0
 40  6  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41  7  1  0  0  0  0
 41 27  1  0  0  0  0
 41 28  2  0  0  0  0
 42  8  1  0  0  0  0
 42 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43  9  1  0  0  0  0
 43 31  1  0  0  0  0
 43 32  2  0  0  0  0
 44 33  1  0  0  0  0
 44 34  2  0  0  0  0
 45 34  1  0  0  0  0
 45 35  2  0  0  0  0
 46 35  1  0  0  0  0
 47 44  1  0  0  0  0
 47 46  2  0  0  0  0
 48 45  1  0  0  0  0
 49 47  1  0  0  0  0
 50 48  2  0  0  0  0
 51 48  1  0  0  0  0
 52 10  1  0  0  0  0
 52 46  1  0  0  0  0
 53 20  1  0  0  0  0
 54 22  1  0  0  0  0
 55 24  1  0  0  0  0
 56 26  1  0  0  0  0
 57 28  1  0  0  0  0
 58 30  1  0  0  0  0
 59 32  1  0  0  0  0
M  CHG  1  49  -1
M  END
> <DATABASE_ID>
HMDB0304138

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+

> <INCHI_KEY>
DZWHYPVPTJPQQX-MYCGWMCTSA-M

> <FORMULA>
C48H71O4

> <MOLECULAR_WEIGHT>
712.093

> <EXACT_MASS>
711.535784346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
90.29143727788033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carboxy-2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzen-1-olate

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
14.516159061

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94973344142635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.123354778746248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903048193311705

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
243.1696

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304138
     RDKit          3D
3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate
123123  0  0  0  0  0  0  0  0999 V2000
   17.0981    0.6584    2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9180   -0.0228    2.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2014    0.3875    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6395    1.4570    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9009    1.8273   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3433    2.9501   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3791    3.5998   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6160    3.3522   -2.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7452    1.1565   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2970    0.0826   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0455   -0.6500   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159   -0.1946    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8033    0.3251   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162    0.3881   -1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7371    0.7917    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    0.1560    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    0.1800   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    0.8500   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802    1.5601    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.9129   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    0.3682   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.0376   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.4318   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -0.3785   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -2.8559   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -3.4295   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -2.7707    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -2.1716    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.1527   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -1.4885    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.0200    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -1.1955    2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194   -0.4805    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456   -0.5006    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.3460    3.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176   -0.0815    3.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6783    0.0482    2.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3536   -1.0165    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -2.3325    3.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4438    1.5921   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9670    1.1169   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1587    0.5590   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.4018    2.0131   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6060    1.4124   -2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0493   -0.2720    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6652   -1.3502    1.5916 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.8621    0.6116    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8064    1.7036    2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5518    0.2224    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5426    1.9851    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6007    3.4937   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097    1.4908   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8121   -0.6928   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2432   -1.7172   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157   -0.2934    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    0.9198   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514    1.0212   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239   -0.6181   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    0.7120    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6904    1.9202    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290   -0.8991    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    0.6333    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -0.3442   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    2.3156    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    2.1640   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.8615    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    1.9829   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    0.3964   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.4507   -3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.0505   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -1.8102   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.0669   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -0.8267    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    0.4826    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -3.4855   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -3.0652    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -3.5475   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -4.4946   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -2.8026    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.5110   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -3.1832   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.9261   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.3998    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.4217    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -3.0760    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -1.9435    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.1641    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3087    0.2750    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -0.3168    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -1.4854    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.2865    4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756    1.4013    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778    0.5386    4.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445   -1.1449    4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9029    1.0210    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -2.5897    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886   -3.1188    2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2337   -2.3329    4.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3746   -1.3322    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1513   -1.5464    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9119    1.1092    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7949    0.9122    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7983    0.1944    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6867    0.7752   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902    2.3709   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6173    2.0616   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7971    0.4878   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1835    2.1782   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9899   -0.5099   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3409    1.1825   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3120    0.1258   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2598    1.2400    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3758    2.5509   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6241    2.7791   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2892    0.5966   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0381    2.4171   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2269    1.3409   -3.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 10 51  2  0
 51 52  1  0
 51  3  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  8 57  1  0
  9 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 34 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 44110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 49118  1  0
 49119  1  0
 49120  1  0
 50121  1  0
 50122  1  0
 50123  1  0
M  CHG  1  52  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      42.678   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.344   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   3.850   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.344   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      34.676   6.160   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      29.341   6.160   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      24.006   6.160   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      18.672   6.160   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      13.337   6.160   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.002   6.160   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.667   6.160   0.000  0.00  0.00           H+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   43                                                            
CONECT   10   52                                                            
CONECT   11   18   19                                                       
CONECT   12   20   21                                                       
CONECT   13   22   23                                                       
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   28   29                                                       
CONECT   17   30   31                                                       
CONECT   18   11   36                                                       
CONECT   19   11   37                                                       
CONECT   20   12   37   53                                                  
CONECT   21   12   38                                                       
CONECT   22   13   38   54                                                  
CONECT   23   13   39                                                       
CONECT   24   14   39   55                                                  
CONECT   25   14   40                                                       
CONECT   26   15   40   56                                                  
CONECT   27   15   41                                                       
CONECT   28   16   41   57                                                  
CONECT   29   16   42                                                       
CONECT   30   17   42   58                                                  
CONECT   31   17   43                                                       
CONECT   32   33   43   59                                                  
CONECT   33   32   44                                                       
CONECT   34   44   45                                                       
CONECT   35   45   46                                                       
CONECT   36    1    2   18                                                  
CONECT   37    3   19   20                                                  
CONECT   38    4   21   22                                                  
CONECT   39    5   23   24                                                  
CONECT   40    6   25   26                                                  
CONECT   41    7   27   28                                                  
CONECT   42    8   29   30                                                  
CONECT   43    9   31   32                                                  
CONECT   44   33   34   47                                                  
CONECT   45   34   35   48                                                  
CONECT   46   35   47   52                                                  
CONECT   47   44   46   49                                                  
CONECT   48   45   50   51                                                  
CONECT   49   47                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52   10   46                                                       
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

COMPND    HMDB0304138
HETATM    1  C1  UNL     1      17.098   0.658   2.658  1.00  0.00           C  
HETATM    2  O1  UNL     1      15.918  -0.023   2.283  1.00  0.00           O  
HETATM    3  C2  UNL     1      15.201   0.387   1.152  1.00  0.00           C  
HETATM    4  C3  UNL     1      15.639   1.457   0.399  1.00  0.00           C  
HETATM    5  C4  UNL     1      14.901   1.827  -0.710  1.00  0.00           C  
HETATM    6  C5  UNL     1      15.343   2.950  -1.506  1.00  0.00           C  
HETATM    7  O2  UNL     1      16.379   3.600  -1.226  1.00  0.00           O  
HETATM    8  O3  UNL     1      14.616   3.352  -2.631  1.00  0.00           O  
HETATM    9  C6  UNL     1      13.745   1.157  -1.076  1.00  0.00           C  
HETATM   10  C7  UNL     1      13.297   0.083  -0.325  1.00  0.00           C  
HETATM   11  C8  UNL     1      12.045  -0.650  -0.669  1.00  0.00           C  
HETATM   12  C9  UNL     1      10.916  -0.195   0.206  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.803   0.325  -0.364  1.00  0.00           C  
HETATM   14  C11 UNL     1       9.816   0.388  -1.840  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.737   0.792   0.501  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.410   0.156   0.409  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.709   0.180  -0.863  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.568   0.850  -1.003  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.080   1.560   0.219  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.822   0.913  -2.279  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.436   0.368  -2.248  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.294  -1.038  -1.891  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.548  -1.432  -0.857  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.856  -0.379  -0.070  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.415  -2.856  -0.513  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.045  -3.429  -0.524  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.174  -2.771   0.443  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.939  -2.172   0.060  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.332  -2.153  -1.335  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.723  -1.489   1.102  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.120  -2.020   1.310  1.00  0.00           C  
HETATM   32  C29 UNL     1      -3.706  -1.195   2.387  1.00  0.00           C  
HETATM   33  C30 UNL     1      -4.819  -0.481   2.288  1.00  0.00           C  
HETATM   34  C31 UNL     1      -5.546  -0.501   1.003  1.00  0.00           C  
HETATM   35  C32 UNL     1      -5.287   0.346   3.447  1.00  0.00           C  
HETATM   36  C33 UNL     1      -6.618  -0.082   3.972  1.00  0.00           C  
HETATM   37  C34 UNL     1      -7.678   0.048   2.959  1.00  0.00           C  
HETATM   38  C35 UNL     1      -8.354  -1.016   2.545  1.00  0.00           C  
HETATM   39  C36 UNL     1      -7.965  -2.332   3.167  1.00  0.00           C  
HETATM   40  C37 UNL     1      -9.465  -0.953   1.560  1.00  0.00           C  
HETATM   41  C38 UNL     1      -9.709   0.490   1.127  1.00  0.00           C  
HETATM   42  C39 UNL     1     -10.845   0.574   0.179  1.00  0.00           C  
HETATM   43  C40 UNL     1     -10.759   1.071  -1.045  1.00  0.00           C  
HETATM   44  C41 UNL     1      -9.444   1.592  -1.542  1.00  0.00           C  
HETATM   45  C42 UNL     1     -11.967   1.117  -1.907  1.00  0.00           C  
HETATM   46  C43 UNL     1     -13.159   0.559  -1.200  1.00  0.00           C  
HETATM   47  C44 UNL     1     -14.352   0.634  -2.102  1.00  0.00           C  
HETATM   48  C45 UNL     1     -15.403   1.329  -1.690  1.00  0.00           C  
HETATM   49  C46 UNL     1     -15.402   2.013  -0.374  1.00  0.00           C  
HETATM   50  C47 UNL     1     -16.606   1.412  -2.589  1.00  0.00           C  
HETATM   51  C48 UNL     1      14.049  -0.272   0.778  1.00  0.00           C  
HETATM   52  O4  UNL     1      13.665  -1.350   1.592  1.00  0.00           O1-
HETATM   53  H1  UNL     1      17.862   0.612   1.879  1.00  0.00           H  
HETATM   54  H2  UNL     1      16.806   1.704   2.925  1.00  0.00           H  
HETATM   55  H3  UNL     1      17.552   0.222   3.577  1.00  0.00           H  
HETATM   56  H4  UNL     1      16.543   1.985   0.678  1.00  0.00           H  
HETATM   57  H5  UNL     1      13.601   3.494  -2.512  1.00  0.00           H  
HETATM   58  H6  UNL     1      13.210   1.491  -1.950  1.00  0.00           H  
HETATM   59  H7  UNL     1      11.812  -0.693  -1.725  1.00  0.00           H  
HETATM   60  H8  UNL     1      12.243  -1.717  -0.359  1.00  0.00           H  
HETATM   61  H9  UNL     1      11.016  -0.293   1.286  1.00  0.00           H  
HETATM   62  H10 UNL     1      10.709   0.920  -2.228  1.00  0.00           H  
HETATM   63  H11 UNL     1       8.951   1.021  -2.185  1.00  0.00           H  
HETATM   64  H12 UNL     1       9.824  -0.618  -2.245  1.00  0.00           H  
HETATM   65  H13 UNL     1       9.055   0.712   1.588  1.00  0.00           H  
HETATM   66  H14 UNL     1       8.690   1.920   0.368  1.00  0.00           H  
HETATM   67  H15 UNL     1       7.529  -0.899   0.808  1.00  0.00           H  
HETATM   68  H16 UNL     1       6.774   0.633   1.219  1.00  0.00           H  
HETATM   69  H17 UNL     1       7.082  -0.344  -1.725  1.00  0.00           H  
HETATM   70  H18 UNL     1       5.818   2.316   0.565  1.00  0.00           H  
HETATM   71  H19 UNL     1       4.170   2.164  -0.048  1.00  0.00           H  
HETATM   72  H20 UNL     1       4.760   0.861   1.010  1.00  0.00           H  
HETATM   73  H21 UNL     1       4.766   1.983  -2.651  1.00  0.00           H  
HETATM   74  H22 UNL     1       5.463   0.396  -3.048  1.00  0.00           H  
HETATM   75  H23 UNL     1       3.060   0.451  -3.321  1.00  0.00           H  
HETATM   76  H24 UNL     1       2.761   1.051  -1.696  1.00  0.00           H  
HETATM   77  H25 UNL     1       3.812  -1.810  -2.487  1.00  0.00           H  
HETATM   78  H26 UNL     1       0.908  -0.067  -0.566  1.00  0.00           H  
HETATM   79  H27 UNL     1       1.572  -0.827   0.924  1.00  0.00           H  
HETATM   80  H28 UNL     1       2.484   0.483   0.197  1.00  0.00           H  
HETATM   81  H29 UNL     1       3.036  -3.486  -1.209  1.00  0.00           H  
HETATM   82  H30 UNL     1       2.843  -3.065   0.513  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.604  -3.547  -1.532  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.161  -4.495  -0.155  1.00  0.00           H  
HETATM   85  H33 UNL     1       0.466  -2.803   1.511  1.00  0.00           H  
HETATM   86  H34 UNL     1      -2.230  -1.511  -1.461  1.00  0.00           H  
HETATM   87  H35 UNL     1      -1.700  -3.183  -1.619  1.00  0.00           H  
HETATM   88  H36 UNL     1      -0.522  -1.926  -2.052  1.00  0.00           H  
HETATM   89  H37 UNL     1      -1.173  -1.400   2.066  1.00  0.00           H  
HETATM   90  H38 UNL     1      -1.841  -0.422   0.746  1.00  0.00           H  
HETATM   91  H39 UNL     1      -2.995  -3.076   1.658  1.00  0.00           H  
HETATM   92  H40 UNL     1      -3.705  -1.943   0.400  1.00  0.00           H  
HETATM   93  H41 UNL     1      -3.185  -1.164   3.348  1.00  0.00           H  
HETATM   94  H42 UNL     1      -6.309   0.275   0.960  1.00  0.00           H  
HETATM   95  H43 UNL     1      -4.846  -0.317   0.134  1.00  0.00           H  
HETATM   96  H44 UNL     1      -6.040  -1.485   0.884  1.00  0.00           H  
HETATM   97  H45 UNL     1      -4.523   0.286   4.254  1.00  0.00           H  
HETATM   98  H46 UNL     1      -5.276   1.401   3.106  1.00  0.00           H  
HETATM   99  H47 UNL     1      -6.878   0.539   4.893  1.00  0.00           H  
HETATM  100  H48 UNL     1      -6.545  -1.145   4.357  1.00  0.00           H  
HETATM  101  H49 UNL     1      -7.903   1.021   2.558  1.00  0.00           H  
HETATM  102  H50 UNL     1      -6.923  -2.590   2.972  1.00  0.00           H  
HETATM  103  H51 UNL     1      -8.589  -3.119   2.693  1.00  0.00           H  
HETATM  104  H52 UNL     1      -8.234  -2.333   4.253  1.00  0.00           H  
HETATM  105  H53 UNL     1     -10.375  -1.332   2.046  1.00  0.00           H  
HETATM  106  H54 UNL     1      -9.151  -1.546   0.679  1.00  0.00           H  
HETATM  107  H55 UNL     1      -9.912   1.109   2.024  1.00  0.00           H  
HETATM  108  H56 UNL     1      -8.795   0.912   0.656  1.00  0.00           H  
HETATM  109  H57 UNL     1     -11.798   0.194   0.528  1.00  0.00           H  
HETATM  110  H58 UNL     1      -8.687   0.775  -1.660  1.00  0.00           H  
HETATM  111  H59 UNL     1      -9.090   2.371  -0.840  1.00  0.00           H  
HETATM  112  H60 UNL     1      -9.617   2.062  -2.529  1.00  0.00           H  
HETATM  113  H61 UNL     1     -11.797   0.488  -2.831  1.00  0.00           H  
HETATM  114  H62 UNL     1     -12.184   2.178  -2.233  1.00  0.00           H  
HETATM  115  H63 UNL     1     -12.990  -0.510  -0.968  1.00  0.00           H  
HETATM  116  H64 UNL     1     -13.341   1.183  -0.287  1.00  0.00           H  
HETATM  117  H65 UNL     1     -14.312   0.126  -3.054  1.00  0.00           H  
HETATM  118  H66 UNL     1     -15.260   1.240   0.415  1.00  0.00           H  
HETATM  119  H67 UNL     1     -16.376   2.551  -0.249  1.00  0.00           H  
HETATM  120  H68 UNL     1     -14.624   2.779  -0.336  1.00  0.00           H  
HETATM  121  H69 UNL     1     -17.289   0.597  -2.300  1.00  0.00           H  
HETATM  122  H70 UNL     1     -17.038   2.417  -2.417  1.00  0.00           H  
HETATM  123  H71 UNL     1     -16.227   1.341  -3.635  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3
CONECT    3    4    4   51
CONECT    4    5   56
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    8   57
CONECT    9   10   58
CONECT   10   11   51   51
CONECT   11   12   59   60
CONECT   12   13   13   61
CONECT   13   14   15
CONECT   14   62   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   18   69
CONECT   18   19   20
CONECT   19   70   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   23   77
CONECT   23   24   25
CONECT   24   78   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   28   85
CONECT   28   29   30
CONECT   29   86   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   33   93
CONECT   33   34   35
CONECT   34   94   95   96
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37   38   38  101
CONECT   38   39   40
CONECT   39  102  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43   43  109
CONECT   43   44   45
CONECT   44  110  111  112
CONECT   45   46  113  114
CONECT   46   47  115  116
CONECT   47   48   48  117
CONECT   48   49   50
CONECT   49  118  119  120
CONECT   50  121  122  123
CONECT   51   52
END

HMDB0304138
     RDKit          3D
3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate
123123  0  0  0  0  0  0  0  0999 V2000
   17.0981    0.6584    2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9180   -0.0228    2.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2014    0.3875    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6395    1.4570    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9009    1.8273   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3433    2.9501   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3791    3.5998   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6160    3.3522   -2.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7452    1.1565   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2970    0.0826   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0455   -0.6500   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159   -0.1946    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8033    0.3251   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162    0.3881   -1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7371    0.7917    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    0.1560    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    0.1800   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    0.8500   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802    1.5601    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.9129   -2.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    0.3682   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.0376   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.4318   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -0.3785   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -2.8559   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -3.4295   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -2.7707    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -2.1716    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.1527   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -1.4885    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.0200    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -1.1955    2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194   -0.4805    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456   -0.5006    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.3460    3.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176   -0.0815    3.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6783    0.0482    2.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3536   -1.0165    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -2.3325    3.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4653   -0.9528    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7090    0.4899    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8450    0.5742    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7587    1.0707   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4438    1.5921   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9670    1.1169   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1587    0.5590   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3517    0.6344   -2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4031    1.3295   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4018    2.0131   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6060    1.4124   -2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0493   -0.2720    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6652   -1.3502    1.5916 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.8621    0.6116    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8064    1.7036    2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5518    0.2224    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5426    1.9851    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6007    3.4937   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097    1.4908   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8121   -0.6928   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2432   -1.7172   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157   -0.2934    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    0.9198   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514    1.0212   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239   -0.6181   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    0.7120    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6904    1.9202    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290   -0.8991    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    0.6333    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -0.3442   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    2.3156    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    2.1640   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.8615    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    1.9829   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    0.3964   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.4507   -3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.0505   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -1.8102   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.0669   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -0.8267    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    0.4826    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -3.4855   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -3.0652    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -3.5475   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -4.4946   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -2.8026    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -1.5110   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -3.1832   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.9261   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.3998    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.4217    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -3.0760    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -1.9435    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -1.1641    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3087    0.2750    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -0.3168    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -1.4854    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.2865    4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756    1.4013    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8778    0.5386    4.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445   -1.1449    4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9029    1.0210    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -2.5897    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886   -3.1188    2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2337   -2.3329    4.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3746   -1.3322    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1513   -1.5464    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9119    1.1092    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7949    0.9122    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7983    0.1944    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6867    0.7752   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902    2.3709   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6173    2.0616   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7971    0.4878   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1835    2.1782   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9899   -0.5099   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3409    1.1825   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3120    0.1258   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2598    1.2400    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3758    2.5509   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6241    2.7791   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2892    0.5966   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0381    2.4171   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2269    1.3409   -3.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 10 51  2  0
 51 52  1  0
 51  3  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  8 57  1  0
  9 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 34 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 44110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 49118  1  0
 49119  1  0
 49120  1  0
 50121  1  0
 50122  1  0
 50123  1  0
M  CHG  1  52  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-all-trans-Hexaprenyl-4-hydroxy-5-methoxybenzoate	ChEBI
3-all-trans-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid	Generator
3-Methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid	Generator

Chemical Formula

C₄₈H₇₁O₄

Average Molecular Weight

712.093

Monoisotopic Molecular Weight

711.535784346

IUPAC Name

4-carboxy-2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzen-1-olate

Traditional Name

4-carboxy-2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzenolate

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+

InChI Key

DZWHYPVPTJPQQX-MYCGWMCTSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Tetraterpenoids

Alternative Parents

Substituents

Tetraterpenoid
M-methoxybenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Phenoxide
Monocyclic benzene moiety
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate (CHEBI:84456 )

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	9.13	ALOGPS
logP	14.52	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.59 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	243.17 m³·mol⁻¹	ChemAxon
Polarizability	90.29 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]+	277.174	32859911
AllCCS	[M+H-H2O]+	276.048	32859911
AllCCS	[M+Na]+	278.515	32859911
AllCCS	[M+NH4]+	278.216	32859911
AllCCS	[M-H]-	252.233	32859911
AllCCS	[M+Na-2H]-	256.372	32859911
AllCCS	[M+HCOO]-	261.003	32859911
DeepCCS	[M+H]+	291.337	30932474
DeepCCS	[M-H]-	289.442	30932474
DeepCCS	[M-2H]-	322.927	30932474
DeepCCS	[M+Na]+	297.115	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-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate 10V, Negative-QTOF	splash10-03xv-0000009300-9bc3ac1a0eedd48ad0f1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate 20V, Negative-QTOF	splash10-0gba-0000009000-ff17da7cf37ab65fa156	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate 40V, Negative-QTOF	splash10-0udj-0000009000-f4aa9218dcbd2d492e72	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

FDB030439

KNApSAcK ID

Not Available

Chemspider ID

34999450

KEGG Compound ID

Not Available

BioCyc ID

CPD-9899

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

84456

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-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate (HMDB0304138)

MOL for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

3D MOL for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

3D SDF for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

3D-SDF for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

PDB for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

3D PDB for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

SMILES for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

INCHI for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

Structure for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

3D Structure for HMDB0304138 (3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra