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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:09:55 UTC

Update Date

2021-09-26 23:12:27 UTC

HMDB ID

HMDB0256633

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Plastoquinol-9

Description

plastoquinol-9 belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position. Based on a literature review very few articles have been published on plastoquinol-9. This compound has been identified in human blood as reported by (PMID: 31557052 ). Plastoquinol-9 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Plastoquinol-9 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533005141521462D          

 55 55  0  0  0  0            999 V2000
  -12.1460   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 46 51  1  0  0  0  0
 45 52  1  0  0  0  0
 30 53  1  0  0  0  0
 21 54  1  0  0  0  0
 17 55  1  0  0  0  0
M  END

HMDB0256633
     RDKit          3D
Plastoquinol-9
137137  0  0  0  0  0  0  0  0999 V2000
   12.8192   -2.7997   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3300   -1.7319   -2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1308   -1.9134   -4.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9795   -0.6470   -2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3028   -0.3298   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9352    1.0106   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4894    1.3689   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8031    1.4416   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8922    1.6241    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4547    1.9971    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695    1.0179    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4254   -0.3167    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7939   -1.0405    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -0.9976    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786   -0.8594    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    0.3605    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.3559   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251    2.0032   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    1.7067   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    1.5120   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    2.7118   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.8966    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    3.1679    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    2.8692    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    3.0234    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    2.1245    3.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    0.7679    2.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.1335    3.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.2580    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.0403    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.5001    2.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.6932    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -1.9832    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -0.6199    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    0.6409    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5246    0.6121    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735   -0.1983    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7277    0.2834   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0253   -1.2640    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9758   -2.2490    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8388   -1.8335   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8029   -2.9297   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1644   -4.1590   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0933   -2.8659   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9186   -1.7734    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0223   -1.3414   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3369   -1.7148   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4340   -1.3540   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7007   -1.7594   -0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1592   -0.5569   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2711   -0.1322   -3.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8883   -0.1717   -2.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5649    0.6920   -3.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8022   -0.5645   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5073   -0.1556   -2.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7561   -2.5220   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5593   -3.6519   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8092   -3.1545   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7193   -2.9263   -4.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1583   -1.8494   -4.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   -1.1873   -4.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948    0.0580   -2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4248   -0.4042   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9396   -1.0833   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4926    1.8438   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262    1.0725    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5503    1.7990   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0051    2.1943   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    0.4328   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910    1.5613    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0853    2.4268   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4675    2.9037    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0928    0.8460    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343    1.5259    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517   -2.1070    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5399   -0.6319    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737   -1.0277   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127   -2.0603    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -1.6006    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -1.3966   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    0.9590    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    0.0736    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    2.4031   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3387    1.2784   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    2.8515   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    2.5235   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    1.2008   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    0.6477   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    2.4725   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    3.6301   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588    3.4898    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    2.2547    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    3.9288    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    2.7447    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.7023    3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    4.0368    3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    2.6567    3.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    2.1652    4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -0.9447    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.5589    4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    0.4552    2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.7703    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    0.9634    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    2.1046    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    0.0573    3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    1.2261    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533005141521462D          

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M  END
> <DATABASE_ID>
HMDB0256633

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(O)=C(C)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3

> <INCHI_KEY>
IJBLJLREWPLEPB-UHFFFAOYSA-N

> <FORMULA>
C53H82O2

> <MOLECULAR_WEIGHT>
751.237

> <EXACT_MASS>
750.63148188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.80523274916337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol

> <ALOGPS_LOGP>
9.81

> <JCHEM_LOGP>
17.399239150666666

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.849670679319638

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.019359782432138

> <JCHEM_PKA_STRONGEST_BASIC>
-5.88127550426566

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
254.7658000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256633
     RDKit          3D
Plastoquinol-9
137137  0  0  0  0  0  0  0  0999 V2000
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   -7.6684   -1.4430    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6669   -2.4861    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4155   -0.9139    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2052   -1.6790   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1125   -4.2156   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3358    0.4269   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0     -22.673  43.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.339  43.120   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.005  43.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.339  41.580   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005  40.810   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.005  39.270   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672  38.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338  39.270   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.672  36.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.338  36.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.338  34.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004  33.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670  34.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004  32.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.670  31.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.670  30.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337  29.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337  27.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   55                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   54                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   53                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   30                                                            
CONECT   54   21                                                            
CONECT   55   17                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

COMPND    HMDB0256633
HETATM    1  C1  UNL     1      12.819  -2.800  -1.723  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.330  -1.732  -2.579  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.131  -1.913  -4.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.980  -0.647  -2.205  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.303  -0.330  -0.814  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.935   1.011  -0.310  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.489   1.369  -0.381  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.803   1.442  -1.678  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.892   1.624   0.762  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.455   1.997   0.828  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.569   1.018   1.519  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.425  -0.317   0.965  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.794  -1.041   0.818  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.403  -0.998   0.592  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.979  -0.859   0.515  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.206   0.360   0.600  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.247   1.356  -0.491  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.525   2.003  -0.987  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.165   1.707  -1.104  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.749   1.512  -1.189  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.897   2.712  -0.753  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.982   2.897   0.742  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.234   3.168   1.479  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.833   2.869   1.444  1.00  0.00           C  
HETATM   25  C25 UNL     1       1.892   3.023   2.925  1.00  0.00           C  
HETATM   26  C26 UNL     1       0.769   2.124   3.506  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.809   0.768   2.982  1.00  0.00           C  
HETATM   28  C28 UNL     1       1.998  -0.133   3.154  1.00  0.00           C  
HETATM   29  C29 UNL     1      -0.232   0.258   2.302  1.00  0.00           C  
HETATM   30  C30 UNL     1      -1.439   1.040   2.068  1.00  0.00           C  
HETATM   31  C31 UNL     1      -2.739   0.500   2.585  1.00  0.00           C  
HETATM   32  C32 UNL     1      -3.235  -0.693   1.887  1.00  0.00           C  
HETATM   33  C33 UNL     1      -2.486  -1.983   1.916  1.00  0.00           C  
HETATM   34  C34 UNL     1      -4.412  -0.620   1.217  1.00  0.00           C  
HETATM   35  C35 UNL     1      -5.160   0.641   1.196  1.00  0.00           C  
HETATM   36  C36 UNL     1      -6.525   0.612   1.789  1.00  0.00           C  
HETATM   37  C37 UNL     1      -7.474  -0.198   0.983  1.00  0.00           C  
HETATM   38  C38 UNL     1      -7.728   0.283  -0.392  1.00  0.00           C  
HETATM   39  C39 UNL     1      -8.025  -1.264   1.494  1.00  0.00           C  
HETATM   40  C40 UNL     1      -8.976  -2.249   1.008  1.00  0.00           C  
HETATM   41  C41 UNL     1      -9.839  -1.834  -0.110  1.00  0.00           C  
HETATM   42  C42 UNL     1     -10.803  -2.930  -0.528  1.00  0.00           C  
HETATM   43  C43 UNL     1     -10.164  -4.159  -1.120  1.00  0.00           C  
HETATM   44  C44 UNL     1     -12.093  -2.866  -0.444  1.00  0.00           C  
HETATM   45  C45 UNL     1     -12.919  -1.773   0.052  1.00  0.00           C  
HETATM   46  C46 UNL     1     -14.022  -1.341  -0.857  1.00  0.00           C  
HETATM   47  C47 UNL     1     -15.337  -1.715  -0.579  1.00  0.00           C  
HETATM   48  C48 UNL     1     -16.434  -1.354  -1.339  1.00  0.00           C  
HETATM   49  O1  UNL     1     -17.701  -1.759  -0.992  1.00  0.00           O  
HETATM   50  C49 UNL     1     -16.159  -0.557  -2.461  1.00  0.00           C  
HETATM   51  C50 UNL     1     -17.271  -0.132  -3.346  1.00  0.00           C  
HETATM   52  C51 UNL     1     -14.888  -0.172  -2.764  1.00  0.00           C  
HETATM   53  C52 UNL     1     -14.565   0.692  -3.939  1.00  0.00           C  
HETATM   54  C53 UNL     1     -13.802  -0.565  -1.958  1.00  0.00           C  
HETATM   55  O2  UNL     1     -12.507  -0.156  -2.290  1.00  0.00           O  
HETATM   56  H1  UNL     1      12.756  -2.522  -0.668  1.00  0.00           H  
HETATM   57  H2  UNL     1      13.559  -3.652  -1.812  1.00  0.00           H  
HETATM   58  H3  UNL     1      11.809  -3.155  -2.024  1.00  0.00           H  
HETATM   59  H4  UNL     1      12.719  -2.926  -4.256  1.00  0.00           H  
HETATM   60  H5  UNL     1      14.158  -1.849  -4.510  1.00  0.00           H  
HETATM   61  H6  UNL     1      12.415  -1.187  -4.445  1.00  0.00           H  
HETATM   62  H7  UNL     1      14.295   0.058  -2.975  1.00  0.00           H  
HETATM   63  H8  UNL     1      15.425  -0.404  -0.727  1.00  0.00           H  
HETATM   64  H9  UNL     1      13.940  -1.083  -0.077  1.00  0.00           H  
HETATM   65  H10 UNL     1      14.493   1.844  -0.837  1.00  0.00           H  
HETATM   66  H11 UNL     1      14.326   1.072   0.747  1.00  0.00           H  
HETATM   67  H12 UNL     1      12.550   1.799  -2.451  1.00  0.00           H  
HETATM   68  H13 UNL     1      11.005   2.194  -1.719  1.00  0.00           H  
HETATM   69  H14 UNL     1      11.505   0.433  -2.066  1.00  0.00           H  
HETATM   70  H15 UNL     1      12.491   1.561   1.684  1.00  0.00           H  
HETATM   71  H16 UNL     1      10.085   2.427  -0.077  1.00  0.00           H  
HETATM   72  H17 UNL     1      10.467   2.904   1.568  1.00  0.00           H  
HETATM   73  H18 UNL     1      10.093   0.846   2.539  1.00  0.00           H  
HETATM   74  H19 UNL     1       8.634   1.526   1.844  1.00  0.00           H  
HETATM   75  H20 UNL     1      10.552  -2.107   1.106  1.00  0.00           H  
HETATM   76  H21 UNL     1      11.540  -0.632   1.469  1.00  0.00           H  
HETATM   77  H22 UNL     1      10.974  -1.028  -0.251  1.00  0.00           H  
HETATM   78  H23 UNL     1       8.713  -2.060   0.189  1.00  0.00           H  
HETATM   79  H24 UNL     1       6.481  -1.601   1.276  1.00  0.00           H  
HETATM   80  H25 UNL     1       6.600  -1.397  -0.449  1.00  0.00           H  
HETATM   81  H26 UNL     1       6.393   0.959   1.546  1.00  0.00           H  
HETATM   82  H27 UNL     1       5.110   0.074   0.740  1.00  0.00           H  
HETATM   83  H28 UNL     1       7.348   2.403  -2.029  1.00  0.00           H  
HETATM   84  H29 UNL     1       8.339   1.278  -1.076  1.00  0.00           H  
HETATM   85  H30 UNL     1       7.826   2.851  -0.368  1.00  0.00           H  
HETATM   86  H31 UNL     1       5.452   2.524  -1.933  1.00  0.00           H  
HETATM   87  H32 UNL     1       3.455   1.201  -2.221  1.00  0.00           H  
HETATM   88  H33 UNL     1       3.413   0.648  -0.546  1.00  0.00           H  
HETATM   89  H34 UNL     1       1.849   2.473  -1.008  1.00  0.00           H  
HETATM   90  H35 UNL     1       3.181   3.630  -1.296  1.00  0.00           H  
HETATM   91  H36 UNL     1       5.059   3.490   0.834  1.00  0.00           H  
HETATM   92  H37 UNL     1       4.531   2.255   2.016  1.00  0.00           H  
HETATM   93  H38 UNL     1       4.057   3.929   2.294  1.00  0.00           H  
HETATM   94  H39 UNL     1       0.903   2.745   0.949  1.00  0.00           H  
HETATM   95  H40 UNL     1       2.853   2.702   3.338  1.00  0.00           H  
HETATM   96  H41 UNL     1       1.660   4.037   3.214  1.00  0.00           H  
HETATM   97  H42 UNL     1      -0.150   2.657   3.347  1.00  0.00           H  
HETATM   98  H43 UNL     1       0.972   2.165   4.617  1.00  0.00           H  
HETATM   99  H44 UNL     1       1.992  -0.945   2.380  1.00  0.00           H  
HETATM  100  H45 UNL     1       2.060  -0.559   4.169  1.00  0.00           H  
HETATM  101  H46 UNL     1       2.921   0.455   2.894  1.00  0.00           H  
HETATM  102  H47 UNL     1      -0.102  -0.770   1.930  1.00  0.00           H  
HETATM  103  H48 UNL     1      -1.573   0.963   0.891  1.00  0.00           H  
HETATM  104  H49 UNL     1      -1.302   2.105   2.240  1.00  0.00           H  
HETATM  105  H50 UNL     1      -2.504   0.057   3.664  1.00  0.00           H  
HETATM  106  H51 UNL     1      -3.493   1.226   2.853  1.00  0.00           H  
HETATM  107  H52 UNL     1      -1.867  -2.031   1.007  1.00  0.00           H  
HETATM  108  H53 UNL     1      -3.186  -2.851   1.850  1.00  0.00           H  
HETATM  109  H54 UNL     1      -1.842  -2.056   2.799  1.00  0.00           H  
HETATM  110  H55 UNL     1      -4.751  -1.497   0.723  1.00  0.00           H  
HETATM  111  H56 UNL     1      -4.647   1.534   1.581  1.00  0.00           H  
HETATM  112  H57 UNL     1      -5.321   0.866   0.059  1.00  0.00           H  
HETATM  113  H58 UNL     1      -6.408   0.161   2.817  1.00  0.00           H  
HETATM  114  H59 UNL     1      -6.871   1.658   1.932  1.00  0.00           H  
HETATM  115  H60 UNL     1      -8.793   0.539  -0.570  1.00  0.00           H  
HETATM  116  H61 UNL     1      -7.103   1.202  -0.637  1.00  0.00           H  
HETATM  117  H62 UNL     1      -7.380  -0.460  -1.124  1.00  0.00           H  
HETATM  118  H63 UNL     1      -7.668  -1.443   2.580  1.00  0.00           H  
HETATM  119  H64 UNL     1      -8.414  -3.187   0.756  1.00  0.00           H  
HETATM  120  H65 UNL     1      -9.667  -2.486   1.885  1.00  0.00           H  
HETATM  121  H66 UNL     1     -10.415  -0.914   0.054  1.00  0.00           H  
HETATM  122  H67 UNL     1      -9.205  -1.679  -1.019  1.00  0.00           H  
HETATM  123  H68 UNL     1      -9.113  -4.216  -0.804  1.00  0.00           H  
HETATM  124  H69 UNL     1     -10.700  -5.057  -0.739  1.00  0.00           H  
HETATM  125  H70 UNL     1     -10.261  -4.153  -2.229  1.00  0.00           H  
HETATM  126  H71 UNL     1     -12.648  -3.769  -0.792  1.00  0.00           H  
HETATM  127  H72 UNL     1     -12.368  -0.824   0.289  1.00  0.00           H  
HETATM  128  H73 UNL     1     -13.422  -2.021   1.040  1.00  0.00           H  
HETATM  129  H74 UNL     1     -15.491  -2.328   0.291  1.00  0.00           H  
HETATM  130  H75 UNL     1     -18.542  -1.557  -1.423  1.00  0.00           H  
HETATM  131  H76 UNL     1     -17.541   0.904  -3.073  1.00  0.00           H  
HETATM  132  H77 UNL     1     -18.197  -0.748  -3.147  1.00  0.00           H  
HETATM  133  H78 UNL     1     -16.987  -0.263  -4.416  1.00  0.00           H  
HETATM  134  H79 UNL     1     -15.461   1.015  -4.451  1.00  0.00           H  
HETATM  135  H80 UNL     1     -13.842   0.126  -4.573  1.00  0.00           H  
HETATM  136  H81 UNL     1     -14.066   1.599  -3.488  1.00  0.00           H  
HETATM  137  H82 UNL     1     -12.336   0.427  -3.099  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4    4
CONECT    3   59   60   61
CONECT    4    5   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8    9    9
CONECT    8   67   68   69
CONECT    9   10   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   14   14
CONECT   13   75   76   77
CONECT   14   15   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   19   19
CONECT   18   83   84   85
CONECT   19   20   86
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23   24   24
CONECT   23   91   92   93
CONECT   24   25   94
CONECT   25   26   95   96
CONECT   26   27   97   98
CONECT   27   28   29   29
CONECT   28   99  100  101
CONECT   29   30  102
CONECT   30   31  103  104
CONECT   31   32  105  106
CONECT   32   33   34   34
CONECT   33  107  108  109
CONECT   34   35  110
CONECT   35   36  111  112
CONECT   36   37  113  114
CONECT   37   38   39   39
CONECT   38  115  116  117
CONECT   39   40  118
CONECT   40   41  119  120
CONECT   41   42  121  122
CONECT   42   43   44   44
CONECT   43  123  124  125
CONECT   44   45  126
CONECT   45   46  127  128
CONECT   46   47   47   54
CONECT   47   48  129
CONECT   48   49   50   50
CONECT   49  130
CONECT   50   51   52
CONECT   51  131  132  133
CONECT   52   53   54   54
CONECT   53  134  135  136
CONECT   54   55
CONECT   55  137
END

HMDB0256633
     RDKit          3D
Plastoquinol-9
137137  0  0  0  0  0  0  0  0999 V2000
   12.8192   -2.7997   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3300   -1.7319   -2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1308   -1.9134   -4.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9795   -0.6470   -2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3028   -0.3298   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9352    1.0106   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4894    1.3689   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8031    1.4416   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8922    1.6241    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4547    1.9971    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695    1.0179    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4254   -0.3167    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7939   -1.0405    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -0.9976    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786   -0.8594    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    0.3605    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.3559   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251    2.0032   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    1.7067   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    1.5120   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    2.7118   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.8966    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    3.1679    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    2.8692    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    3.0234    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    2.1245    3.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    0.7679    2.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.1335    3.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.2580    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.0403    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.5001    2.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.6932    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -1.9832    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -0.6199    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    0.6409    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅₃H₈₂O₂

Average Molecular Weight

751.237

Monoisotopic Molecular Weight

750.63148188

IUPAC Name

2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol

Traditional Name

2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(O)=C(C)C(C)=C1O

InChI Identifier

InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3

InChI Key

IJBLJLREWPLEPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Polyprenyl quinols

Alternative Parents

Substituents

Polyterpenoid
Polyprenylbenzoquinol
Polyprenylphenol
Hydroquinone
M-cresol
O-cresol
O-xylene
Xylene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a plastoquinol (CPD-12829 )

Ontology

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	9.81	ALOGPS
logP	17.4	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	254.77 m³·mol⁻¹	ChemAxon
Polarizability	97.81 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]+	266.811	30932474
DeepCCS	[M-H]-	264.556	30932474
DeepCCS	[M-2H]-	297.797	30932474
DeepCCS	[M+Na]+	272.551	30932474
AllCCS	[M+H]+	281.5	32859911
AllCCS	[M+H-H2O]+	281.0	32859911
AllCCS	[M+NH4]+	282.0	32859911
AllCCS	[M+Na]+	282.1	32859911
AllCCS	[M-H]-	279.7	32859911
AllCCS	[M+Na-2H]-	281.7	32859911
AllCCS	[M+HCOO]-	284.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Plastoquinol-9	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(O)=C(C)C(C)=C1O	5925.5	Standard polar	33892256
Plastoquinol-9	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(O)=C(C)C(C)=C1O	5137.0	Standard non polar	33892256
Plastoquinol-9	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(O)=C(C)C(C)=C1O	5379.7	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 - Plastoquinol-9 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plastoquinol-9 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plastoquinol-9 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plastoquinol-9 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Plastoquinol-9 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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 - Plastoquinol-9 10V, Positive-QTOF	splash10-0udi-0312130900-834672ef3c5762490a31	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinol-9 20V, Positive-QTOF	splash10-0f92-1676695100-a43bcb353226b2577d5d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinol-9 40V, Positive-QTOF	splash10-052b-2566982100-447655a112991c806222	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinol-9 10V, Negative-QTOF	splash10-0002-0000000900-6adfef391b279aa08317	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinol-9 20V, Negative-QTOF	splash10-0002-0000000900-82494cc14af35ec7db8c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinol-9 40V, Negative-QTOF	splash10-001i-2511103900-203515a2a2b4b5709606	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB031123

KNApSAcK ID

Not Available

Chemspider ID

59696766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Plastoquinol-9 (HMDB0256633)

MOL for HMDB0256633 (Plastoquinol-9)

3D MOL for HMDB0256633 (Plastoquinol-9)

3D SDF for HMDB0256633 (Plastoquinol-9)

3D-SDF for HMDB0256633 (Plastoquinol-9)

PDB for HMDB0256633 (Plastoquinol-9)

3D PDB for HMDB0256633 (Plastoquinol-9)

SMILES for HMDB0256633 (Plastoquinol-9)

INCHI for HMDB0256633 (Plastoquinol-9)

Structure for HMDB0256633 (Plastoquinol-9)

3D Structure for HMDB0256633 (Plastoquinol-9)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra