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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-22 19:28:48 UTC

Update Date

2022-03-07 02:49:30 UTC

HMDB ID

HMDB0006251

Secondary Accession Numbers

HMDB06251

Metabolite Identification

Common Name

3-Decaprenyl-4-hydroxybenzoic acid

Description

3-Decaprenyl-4-hydroxybenzoic acid, also known as PPHB-10, belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. Based on a literature review a small amount of articles have been published on 3-Decaprenyl-4-hydroxybenzoic acid.

Structure

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


  Mrv0541 02231220352D          

 60 60  0  0  0  0            999 V2000
    9.6830  -28.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -30.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554  -29.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2567  -15.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8278  -18.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6856  -13.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2567  -14.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8278  -17.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988  -20.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6856  -12.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988  -19.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1146  -10.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5423  -16.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9713  -13.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1133  -18.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1146   -9.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4001  -11.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843  -21.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9699  -22.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9699  -23.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5423  -16.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9713  -14.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1133  -19.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4001  -12.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5435   -8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8291   -8.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843  -21.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554  -23.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8291   -9.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5435   -7.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -24.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -25.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554  -24.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8278  -15.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2567  -13.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988  -18.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6856  -10.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9699  -20.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2580   -7.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2580   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265  -26.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9724   -5.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1146   -8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -23.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9724   -5.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265  -26.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120  -27.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5435   -5.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120  -25.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120  -28.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6870   -4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6870   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975  -28.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265  -28.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265  -29.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975  -29.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4014   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9724   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120  -29.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409  -29.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 53  1  0  0  0  0
  2 60  1  0  0  0  0
  3 60  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  2  0  0  0  0
 13 34  1  0  0  0  0
 14 22  2  0  0  0  0
 14 35  1  0  0  0  0
 15 23  2  0  0  0  0
 15 36  1  0  0  0  0
 16 29  1  0  0  0  0
 17 24  2  0  0  0  0
 17 37  1  0  0  0  0
 18 27  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  2  0  0  0  0
 26 43  1  0  0  0  0
 28 33  2  0  0  0  0
 28 44  1  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 41  1  0  0  0  0
 39 40  2  0  0  0  0
 40 42  1  0  0  0  0
 40 48  1  0  0  0  0
 41 46  2  0  0  0  0
 41 49  1  0  0  0  0
 42 45  1  0  0  0  0
 45 51  1  0  0  0  0
 46 47  1  0  0  0  0
 47 50  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 52  2  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 56  1  0  0  0  0
 54 55  2  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 56 59  2  0  0  0  0
M  END

HMDB0006251
     RDKit          3D
3-Decaprenyl-4-hydroxybenzoic acid
146146  0  0  0  0  0  0  0  0999 V2000
   15.4271   -4.3995    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4080   -3.3026   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9844   -3.5117   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8662   -2.1063    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953   -1.8601    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442   -0.8313    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9779    0.5387    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    0.8240    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3603    1.5585    2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3397    2.9512    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9128    3.4561    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2247    2.5801    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6978    2.3988   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    1.9170    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    1.0177    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9257    1.4914   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.4872   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    0.1978   -2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.1146   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -1.0970   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -0.8260   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6699   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    0.4303    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -1.5409   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.5099    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -1.4960    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -0.3349   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.0724   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.4893   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.6515   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    1.5095   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.3629   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    2.4441   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    0.2613   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    0.1122   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834   -0.9086    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -1.1344    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249   -2.0841    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7613   -0.5209    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0298   -0.7077    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0047   -1.6050    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4024   -1.2938   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3866   -1.3302   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6709   -1.0123   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9738   -0.7159   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6840    0.5383   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0551    0.7091   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7469    2.0133   -2.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7354   -0.1688   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1559    0.1001   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2798    0.1843    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4251    1.4415    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5553    1.6134    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7089    2.9494    3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7347    3.9435    2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8291    3.1784    4.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5384    0.4912    3.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3948   -0.7793    2.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2659   -0.9151    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1176   -2.1684    0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0745   -4.0907    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4219   -4.6766    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179   -5.3151    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8252   -4.5741   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5797   -2.8629   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973   -3.3552   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8635   -1.3495   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2282   -2.8526    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210   -1.5752    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4236   -0.7866    3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9908   -1.1553    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4988   -0.0002    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1733    0.9851   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3496    1.7612    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8443    1.2991    3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7469    3.5929    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457    3.1700    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    4.4827    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3398    3.4820    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8325    1.3445   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0175    2.9635   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6878    2.9183   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7885    2.0921    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8658    0.8226   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2567    0.0174    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    1.5695    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    2.4447   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -0.8203   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9667    0.2540   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5417    0.9317   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8135    0.1612    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279   -2.0899   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481   -1.3539   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -1.5942   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.1671   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.9232    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    1.2607   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    0.0571    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -2.3580   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -2.4462    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.6868    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.4688    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -2.4651   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60146  1  0
M  END


  Mrv0541 02231220352D          

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M  END
> <DATABASE_ID>
HMDB0006251

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+

> <INCHI_KEY>
CMPNJZREBHCPHN-LTNIBBDRSA-N

> <FORMULA>
C57H86O3

> <MOLECULAR_WEIGHT>
819.2909

> <EXACT_MASS>
818.657696618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
107.70019956922945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
9.96

> <JCHEM_LOGP>
17.993258876666662

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475161886890266

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347914248684361

> <JCHEM_PKA_STRONGEST_BASIC>
-6.114865026961756

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
273.7613000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pphb-10

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006251
     RDKit          3D
3-Decaprenyl-4-hydroxybenzoic acid
146146  0  0  0  0  0  0  0  0999 V2000
   15.4271   -4.3995    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4080   -3.3026   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9844   -3.5117   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8662   -2.1063    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953   -1.8601    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442   -0.8313    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9779    0.5387    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    0.8240    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3603    1.5585    2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   22  C   UNK     0      35.413 -27.071   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.078 -36.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.080 -22.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.081 -15.521   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.748 -16.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.411 -40.931   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.743 -44.011   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.748 -17.831   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.081 -13.981   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.410 -46.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.410 -47.861   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.743 -45.551   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.412 -29.381   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.079 -24.761   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.744 -34.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.746 -20.141   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.077 -38.621   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.415 -13.211   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.415 -11.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.076 -48.631   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.748 -10.901   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.414 -15.521   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.410 -43.241   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.748  -9.361   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.076 -50.171   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.742 -50.941   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.081 -10.901   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.742 -47.861   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.742 -52.481   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.082  -8.591   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      46.082  -7.051   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.409 -53.251   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.076 -53.251   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.076 -54.791   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.409 -54.791   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      47.416  -6.281   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      44.748  -6.281   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.742 -55.561   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      23.410 -55.561   0.000  0.00  0.00           C+0
CONECT    1   53                                                            
CONECT    2   60                                                            
CONECT    3   60                                                            
CONECT    4    7   13                                                       
CONECT    5    8   15                                                       
CONECT    6   10   14                                                       
CONECT    7    4   22                                                       
CONECT    8    5   21                                                       
CONECT    9   11   18                                                       
CONECT   10    6   24                                                       
CONECT   11    9   23                                                       
CONECT   12   16   17                                                       
CONECT   13    4   21   34                                                  
CONECT   14    6   22   35                                                  
CONECT   15    5   23   36                                                  
CONECT   16   12   29                                                       
CONECT   17   12   24   37                                                  
CONECT   18    9   27   38                                                  
CONECT   19   20   27                                                       
CONECT   20   19   28                                                       
CONECT   21    8   13                                                       
CONECT   22    7   14                                                       
CONECT   23   11   15                                                       
CONECT   24   10   17                                                       
CONECT   25   26   30                                                       
CONECT   26   25   29   43                                                  
CONECT   27   18   19                                                       
CONECT   28   20   33   44                                                  
CONECT   29   16   26                                                       
CONECT   30   25   39                                                       
CONECT   31   32   33                                                       
CONECT   32   31   41                                                       
CONECT   33   28   31                                                       
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   30   40                                                       
CONECT   40   39   42   48                                                  
CONECT   41   32   46   49                                                  
CONECT   42   40   45                                                       
CONECT   43   26                                                            
CONECT   44   28                                                            
CONECT   45   42   51                                                       
CONECT   46   41   47                                                       
CONECT   47   46   50                                                       
CONECT   48   40                                                            
CONECT   49   41                                                            
CONECT   50   47   53   54                                                  
CONECT   51   45   52                                                       
CONECT   52   51   57   58                                                  
CONECT   53    1   50   56                                                  
CONECT   54   50   55                                                       
CONECT   55   54   59   60                                                  
CONECT   56   53   59                                                       
CONECT   57   52                                                            
CONECT   58   52                                                            
CONECT   59   55   56                                                       
CONECT   60    2    3   55                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

COMPND    HMDB0006251
HETATM    1  C1  UNL     1      15.427  -4.399   0.766  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.408  -3.303  -0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.984  -3.512  -1.581  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.866  -2.106   0.106  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.295  -1.860   1.423  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.944  -0.831   2.271  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.978   0.539   1.719  1.00  0.00           C  
HETATM    8  C8  UNL     1      15.749   0.824   0.489  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.360   1.559   2.339  1.00  0.00           C  
HETATM   10  C10 UNL     1      14.340   2.951   1.859  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.913   3.456   1.657  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.225   2.580   0.671  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.698   2.399  -0.721  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.112   1.917   1.043  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.349   1.018   0.152  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.926   1.491  -0.070  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.223   0.487  -0.942  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.763   0.198  -2.292  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.125  -0.115  -0.458  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.436  -1.097  -1.298  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.041  -0.826  -1.698  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.061  -0.670  -0.569  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.180   0.430   0.396  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.071  -1.541  -0.467  1.00  0.00           C  
HETATM   25  C25 UNL     1       2.046  -1.510   0.571  1.00  0.00           C  
HETATM   26  C26 UNL     1       0.640  -1.496   0.049  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.304  -0.335  -0.795  1.00  0.00           C  
HETATM   28  C28 UNL     1       1.078  -0.072  -2.052  1.00  0.00           C  
HETATM   29  C29 UNL     1      -0.711   0.489  -0.460  1.00  0.00           C  
HETATM   30  C30 UNL     1      -1.048   1.651  -1.300  1.00  0.00           C  
HETATM   31  C31 UNL     1      -2.334   1.510  -2.028  1.00  0.00           C  
HETATM   32  C32 UNL     1      -3.558   1.363  -1.230  1.00  0.00           C  
HETATM   33  C33 UNL     1      -4.002   2.444  -0.313  1.00  0.00           C  
HETATM   34  C34 UNL     1      -4.307   0.261  -1.297  1.00  0.00           C  
HETATM   35  C35 UNL     1      -5.546   0.112  -0.501  1.00  0.00           C  
HETATM   36  C36 UNL     1      -5.383  -0.909   0.575  1.00  0.00           C  
HETATM   37  C37 UNL     1      -6.654  -1.134   1.335  1.00  0.00           C  
HETATM   38  C38 UNL     1      -6.625  -2.084   2.477  1.00  0.00           C  
HETATM   39  C39 UNL     1      -7.761  -0.521   0.998  1.00  0.00           C  
HETATM   40  C40 UNL     1      -9.030  -0.708   1.711  1.00  0.00           C  
HETATM   41  C41 UNL     1     -10.005  -1.605   1.042  1.00  0.00           C  
HETATM   42  C42 UNL     1     -10.402  -1.294  -0.334  1.00  0.00           C  
HETATM   43  C43 UNL     1      -9.387  -1.330  -1.425  1.00  0.00           C  
HETATM   44  C44 UNL     1     -11.671  -1.012  -0.715  1.00  0.00           C  
HETATM   45  C45 UNL     1     -11.974  -0.716  -2.098  1.00  0.00           C  
HETATM   46  C46 UNL     1     -12.684   0.538  -2.439  1.00  0.00           C  
HETATM   47  C47 UNL     1     -14.055   0.709  -1.967  1.00  0.00           C  
HETATM   48  C48 UNL     1     -14.747   2.013  -2.309  1.00  0.00           C  
HETATM   49  C49 UNL     1     -14.735  -0.169  -1.277  1.00  0.00           C  
HETATM   50  C50 UNL     1     -16.156   0.100  -0.834  1.00  0.00           C  
HETATM   51  C51 UNL     1     -16.280   0.184   0.633  1.00  0.00           C  
HETATM   52  C52 UNL     1     -16.425   1.441   1.213  1.00  0.00           C  
HETATM   53  C53 UNL     1     -16.555   1.613   2.582  1.00  0.00           C  
HETATM   54  C54 UNL     1     -16.709   2.949   3.140  1.00  0.00           C  
HETATM   55  O1  UNL     1     -16.735   3.944   2.363  1.00  0.00           O  
HETATM   56  O2  UNL     1     -16.829   3.178   4.496  1.00  0.00           O  
HETATM   57  C55 UNL     1     -16.538   0.491   3.384  1.00  0.00           C  
HETATM   58  C56 UNL     1     -16.395  -0.779   2.839  1.00  0.00           C  
HETATM   59  C57 UNL     1     -16.266  -0.915   1.454  1.00  0.00           C  
HETATM   60  O3  UNL     1     -16.118  -2.168   0.855  1.00  0.00           O  
HETATM   61  H1  UNL     1      16.075  -4.091   1.614  1.00  0.00           H  
HETATM   62  H2  UNL     1      14.422  -4.677   1.132  1.00  0.00           H  
HETATM   63  H3  UNL     1      15.818  -5.315   0.266  1.00  0.00           H  
HETATM   64  H4  UNL     1      15.825  -4.574  -1.870  1.00  0.00           H  
HETATM   65  H5  UNL     1      15.580  -2.863  -2.359  1.00  0.00           H  
HETATM   66  H6  UNL     1      17.097  -3.355  -1.560  1.00  0.00           H  
HETATM   67  H7  UNL     1      14.864  -1.349  -0.664  1.00  0.00           H  
HETATM   68  H8  UNL     1      14.228  -2.853   1.959  1.00  0.00           H  
HETATM   69  H9  UNL     1      13.221  -1.575   1.273  1.00  0.00           H  
HETATM   70  H10 UNL     1      14.424  -0.787   3.274  1.00  0.00           H  
HETATM   71  H11 UNL     1      15.991  -1.155   2.559  1.00  0.00           H  
HETATM   72  H12 UNL     1      16.499  -0.000   0.293  1.00  0.00           H  
HETATM   73  H13 UNL     1      15.173   0.985  -0.412  1.00  0.00           H  
HETATM   74  H14 UNL     1      16.350   1.761   0.738  1.00  0.00           H  
HETATM   75  H15 UNL     1      13.844   1.299   3.266  1.00  0.00           H  
HETATM   76  H16 UNL     1      14.747   3.593   2.692  1.00  0.00           H  
HETATM   77  H17 UNL     1      14.946   3.170   0.985  1.00  0.00           H  
HETATM   78  H18 UNL     1      12.938   4.483   1.231  1.00  0.00           H  
HETATM   79  H19 UNL     1      12.340   3.482   2.587  1.00  0.00           H  
HETATM   80  H20 UNL     1      12.833   1.345  -1.013  1.00  0.00           H  
HETATM   81  H21 UNL     1      12.018   2.963  -1.398  1.00  0.00           H  
HETATM   82  H22 UNL     1      13.688   2.918  -0.821  1.00  0.00           H  
HETATM   83  H23 UNL     1      10.789   2.092   2.088  1.00  0.00           H  
HETATM   84  H24 UNL     1      10.866   0.823  -0.796  1.00  0.00           H  
HETATM   85  H25 UNL     1      10.257   0.017   0.658  1.00  0.00           H  
HETATM   86  H26 UNL     1       8.413   1.570   0.901  1.00  0.00           H  
HETATM   87  H27 UNL     1       8.949   2.445  -0.607  1.00  0.00           H  
HETATM   88  H28 UNL     1       9.250  -0.820  -2.317  1.00  0.00           H  
HETATM   89  H29 UNL     1       7.967   0.254  -3.074  1.00  0.00           H  
HETATM   90  H30 UNL     1       9.542   0.932  -2.571  1.00  0.00           H  
HETATM   91  H31 UNL     1       6.813   0.161   0.534  1.00  0.00           H  
HETATM   92  H32 UNL     1       6.428  -2.090  -0.741  1.00  0.00           H  
HETATM   93  H33 UNL     1       7.048  -1.354  -2.220  1.00  0.00           H  
HETATM   94  H34 UNL     1       4.663  -1.594  -2.404  1.00  0.00           H  
HETATM   95  H35 UNL     1       5.039   0.167  -2.238  1.00  0.00           H  
HETATM   96  H36 UNL     1       3.215   0.923   0.644  1.00  0.00           H  
HETATM   97  H37 UNL     1       4.802   1.261  -0.044  1.00  0.00           H  
HETATM   98  H38 UNL     1       4.575   0.057   1.361  1.00  0.00           H  
HETATM   99  H39 UNL     1       3.033  -2.358  -1.206  1.00  0.00           H  
HETATM  100  H40 UNL     1       2.122  -2.446   1.220  1.00  0.00           H  
HETATM  101  H41 UNL     1       2.169  -0.687   1.292  1.00  0.00           H  
HETATM  102  H42 UNL     1      -0.020  -1.469   0.967  1.00  0.00           H  
HETATM  103  H43 UNL     1       0.446  -2.465  -0.469  1.00  0.00           H  
HETATM  104  H44 UNL     1       1.644  -0.939  -2.407  1.00  0.00           H  
HETATM  105  H45 UNL     1       1.786   0.758  -1.870  1.00  0.00           H  
HETATM  106  H46 UNL     1       0.367   0.298  -2.846  1.00  0.00           H  
HETATM  107  H47 UNL     1      -1.250   0.259   0.432  1.00  0.00           H  
HETATM  108  H48 UNL     1      -0.272   1.973  -2.005  1.00  0.00           H  
HETATM  109  H49 UNL     1      -1.177   2.549  -0.616  1.00  0.00           H  
HETATM  110  H50 UNL     1      -2.300   0.660  -2.778  1.00  0.00           H  
HETATM  111  H51 UNL     1      -2.401   2.415  -2.712  1.00  0.00           H  
HETATM  112  H52 UNL     1      -4.854   3.029  -0.749  1.00  0.00           H  
HETATM  113  H53 UNL     1      -3.205   3.219  -0.154  1.00  0.00           H  
HETATM  114  H54 UNL     1      -4.269   2.065   0.680  1.00  0.00           H  
HETATM  115  H55 UNL     1      -3.988  -0.562  -1.970  1.00  0.00           H  
HETATM  116  H56 UNL     1      -5.873   1.072  -0.050  1.00  0.00           H  
HETATM  117  H57 UNL     1      -6.359  -0.166  -1.236  1.00  0.00           H  
HETATM  118  H58 UNL     1      -4.557  -0.608   1.230  1.00  0.00           H  
HETATM  119  H59 UNL     1      -5.116  -1.880   0.109  1.00  0.00           H  
HETATM  120  H60 UNL     1      -7.343  -2.904   2.207  1.00  0.00           H  
HETATM  121  H61 UNL     1      -5.621  -2.523   2.625  1.00  0.00           H  
HETATM  122  H62 UNL     1      -6.956  -1.633   3.434  1.00  0.00           H  
HETATM  123  H63 UNL     1      -7.740   0.185   0.151  1.00  0.00           H  
HETATM  124  H64 UNL     1      -9.537   0.290   1.849  1.00  0.00           H  
HETATM  125  H65 UNL     1      -8.805  -1.039   2.762  1.00  0.00           H  
HETATM  126  H66 UNL     1     -10.890  -1.715   1.718  1.00  0.00           H  
HETATM  127  H67 UNL     1      -9.518  -2.627   0.995  1.00  0.00           H  
HETATM  128  H68 UNL     1      -9.685  -2.043  -2.233  1.00  0.00           H  
HETATM  129  H69 UNL     1      -8.434  -1.711  -1.005  1.00  0.00           H  
HETATM  130  H70 UNL     1      -9.279  -0.330  -1.834  1.00  0.00           H  
HETATM  131  H71 UNL     1     -12.381  -1.029   0.083  1.00  0.00           H  
HETATM  132  H72 UNL     1     -11.048  -0.750  -2.764  1.00  0.00           H  
HETATM  133  H73 UNL     1     -12.592  -1.557  -2.560  1.00  0.00           H  
HETATM  134  H74 UNL     1     -12.684   0.684  -3.580  1.00  0.00           H  
HETATM  135  H75 UNL     1     -12.067   1.449  -2.125  1.00  0.00           H  
HETATM  136  H76 UNL     1     -15.603   1.770  -2.975  1.00  0.00           H  
HETATM  137  H77 UNL     1     -14.082   2.662  -2.923  1.00  0.00           H  
HETATM  138  H78 UNL     1     -15.095   2.540  -1.421  1.00  0.00           H  
HETATM  139  H79 UNL     1     -14.351  -1.134  -1.002  1.00  0.00           H  
HETATM  140  H80 UNL     1     -16.790  -0.730  -1.243  1.00  0.00           H  
HETATM  141  H81 UNL     1     -16.519   1.040  -1.318  1.00  0.00           H  
HETATM  142  H82 UNL     1     -16.436   2.303   0.566  1.00  0.00           H  
HETATM  143  H83 UNL     1     -16.790   4.115   4.868  1.00  0.00           H  
HETATM  144  H84 UNL     1     -16.636   0.547   4.465  1.00  0.00           H  
HETATM  145  H85 UNL     1     -16.379  -1.682   3.450  1.00  0.00           H  
HETATM  146  H86 UNL     1     -16.112  -2.969   1.484  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    4    4
CONECT    3   64   65   66
CONECT    4    5   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8    9    9
CONECT    8   72   73   74
CONECT    9   10   75
CONECT   10   11   76   77
CONECT   11   12   78   79
CONECT   12   13   14   14
CONECT   13   80   81   82
CONECT   14   15   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   19   19
CONECT   18   88   89   90
CONECT   19   20   91
CONECT   20   21   92   93
CONECT   21   22   94   95
CONECT   22   23   24   24
CONECT   23   96   97   98
CONECT   24   25   99
CONECT   25   26  100  101
CONECT   26   27  102  103
CONECT   27   28   29   29
CONECT   28  104  105  106
CONECT   29   30  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33   34   34
CONECT   33  112  113  114
CONECT   34   35  115
CONECT   35   36  116  117
CONECT   36   37  118  119
CONECT   37   38   39   39
CONECT   38  120  121  122
CONECT   39   40  123
CONECT   40   41  124  125
CONECT   41   42  126  127
CONECT   42   43   44   44
CONECT   43  128  129  130
CONECT   44   45  131
CONECT   45   46  132  133
CONECT   46   47  134  135
CONECT   47   48   49   49
CONECT   48  136  137  138
CONECT   49   50  139
CONECT   50   51  140  141
CONECT   51   52   52   59
CONECT   52   53  142
CONECT   53   54   57   57
CONECT   54   55   55   56
CONECT   56  143
CONECT   57   58  144
CONECT   58   59   59  145
CONECT   59   60
CONECT   60  146
END

HMDB0006251
     RDKit          3D
3-Decaprenyl-4-hydroxybenzoic acid
146146  0  0  0  0  0  0  0  0999 V2000
   15.4271   -4.3995    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4080   -3.3026   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9844   -3.5117   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8662   -2.1063    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953   -1.8601    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442   -0.8313    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9779    0.5387    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    0.8240    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3603    1.5585    2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3397    2.9512    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9128    3.4561    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2247    2.5801    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6978    2.3988   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    1.9170    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    1.0177    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9257    1.4914   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231    0.4872   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    0.1978   -2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -0.1146   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -1.0970   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -0.8260   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6699   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    0.4303    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -1.5409   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.5099    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -1.4960    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -0.3349   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.0724   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.4893   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.6515   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    1.5095   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.3629   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    2.4441   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    0.2613   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    0.1122   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834   -0.9086    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -1.1344    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249   -2.0841    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7613   -0.5209    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0298   -0.7077    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0047   -1.6050    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4024   -1.2938   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3866   -1.3302   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6709   -1.0123   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9738   -0.7159   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6840    0.5383   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0551    0.7091   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7469    2.0133   -2.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7354   -0.1688   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1559    0.1001   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4219   -4.6766    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0973   -3.3552   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8635   -1.3495   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2282   -2.8526    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210   -1.5752    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4236   -0.7866    3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9908   -1.1553    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4988   -0.0002    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1733    0.9851   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3496    1.7612    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8443    1.2991    3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7469    3.5929    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457    3.1700    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    4.4827    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3398    3.4820    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8658    0.8226   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38121  1  0
 38122  1  0
 39123  1  0
 40124  1  0
 40125  1  0
 41126  1  0
 41127  1  0
 43128  1  0
 43129  1  0
 43130  1  0
 44131  1  0
 45132  1  0
 45133  1  0
 46134  1  0
 46135  1  0
 48136  1  0
 48137  1  0
 48138  1  0
 49139  1  0
 50140  1  0
 50141  1  0
 52142  1  0
 56143  1  0
 57144  1  0
 58145  1  0
 60146  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Decaprenyl-4-hydroxybenzoate	ChEBI
PPHB-10	ChEBI
3-Decaprenyl-4-hydroxybenzoic acid	ChEBI
4-Hydroxy-3-all-trans-decaprenylbenzoate	Generator, HMDB

Chemical Formula

C₅₇H₈₆O₃

Average Molecular Weight

819.2909

Monoisotopic Molecular Weight

818.657696618

IUPAC Name

3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxybenzoic acid

Traditional Name

pphb-10

CAS Registry Number

636-57-7

SMILES

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

InChI Identifier

InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+

InChI Key

CMPNJZREBHCPHN-LTNIBBDRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylphenols

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

olefinic compound (CHEBI:64136 )
monohydroxybenzoic acid (CHEBI:64136 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0006251)
Cell membrane (HMDB: HMDB0006251)

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0006251)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006251)

Source

Endogenous

Endogenous (HMDB: HMDB0006251)

Animal

Animal (HMDB: HMDB0006251)

Exogenous

Food

Food (HMDB: HMDB0006251)

Animal origin

Poultry

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0006251)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006251)

Cellular process

Cell signaling (HMDB: HMDB0006251)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0006251)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006251)

Nutrient

Nutrient (HMDB: HMDB0006251)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006251)

Emulsifier (HMDB: HMDB0006251)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00023 g/L	ALOGPS
logP	9.96	ALOGPS
logP	17.99	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	273.76 m³·mol⁻¹	ChemAxon
Polarizability	107.7 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
DeepCCS	[M+H]+	297.62	30932474
DeepCCS	[M-H]-	295.818	30932474
DeepCCS	[M-2H]-	329.851	30932474
DeepCCS	[M+Na]+	303.673	30932474
AllCCS	[M+H]+	285.7	32859911
AllCCS	[M+H-H2O]+	285.2	32859911
AllCCS	[M+NH4]+	286.1	32859911
AllCCS	[M+Na]+	286.3	32859911
AllCCS	[M-H]-	259.1	32859911
AllCCS	[M+Na-2H]-	260.6	32859911
AllCCS	[M+HCOO]-	262.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Decaprenyl-4-hydroxybenzoic acid	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C=CC(=C1)C(O)=O	6565.3	Standard polar	33892256
3-Decaprenyl-4-hydroxybenzoic acid	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C=CC(=C1)C(O)=O	5518.3	Standard non polar	33892256
3-Decaprenyl-4-hydroxybenzoic acid	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C=CC(=C1)C(O)=O	5808.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 10V, Positive-QTOF	splash10-0uxr-0101011490-f9db92daf9e0b7e38a08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 20V, Positive-QTOF	splash10-0v59-1725459640-1691381809b44aad7ee4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 40V, Positive-QTOF	splash10-0ab9-1944547300-9940de87b82028d94ef6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 10V, Negative-QTOF	splash10-014i-0000000490-976e8929a8226d0073ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 20V, Negative-QTOF	splash10-00xr-0000000930-aae96977c142d1cc48bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 40V, Negative-QTOF	splash10-0a4j-1000001910-93d26f5e9411cb74db89	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 10V, Positive-QTOF	splash10-014i-2300106980-e210414f7102c8ec5f2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 20V, Positive-QTOF	splash10-0a4i-0202225900-d1c97158b8564e8ed3e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 40V, Positive-QTOF	splash10-0kgt-0379655510-5f016f105c5c38d6c08c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 10V, Negative-QTOF	splash10-014i-0000000090-521fce8d2f73fb856d65	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 20V, Negative-QTOF	splash10-0pba-0900000010-b2725bb2f7fe74f6dc42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Decaprenyl-4-hydroxybenzoic acid 40V, Negative-QTOF	splash10-0udi-2900003720-e7336449293169679521	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

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

FDB023861

KNApSAcK ID

Not Available

Chemspider ID

4956995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2266634

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6454686

PDB ID

Not Available

ChEBI ID

64136

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

Momose K, Rudney H: 3-Polyprenyl-4-hydroxybenzoate synthesis in the inner membrane of mitochondria from p-hydroxybenzoate and isopentenylpyrophosphate. A demonstration of isoprenoid synthesis in rat liver mitochondria. J Biol Chem. 1972 Jun 25;247(12):3930-40. [PubMed:4338233 ]

Showing metabocard for 3-Decaprenyl-4-hydroxybenzoic acid (HMDB0006251)

MOL for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

3D MOL for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

3D SDF for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

3D-SDF for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

PDB for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

3D PDB for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

SMILES for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

INCHI for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

Structure for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

3D Structure for HMDB0006251 (3-Decaprenyl-4-hydroxybenzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra