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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:58 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030130

Secondary Accession Numbers

HMDB30130

Metabolite Identification

Common Name

Plastoquinone 9

Description

Plastoquinone 9 belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Based on a literature review a small amount of articles have been published on Plastoquinone 9.

Structure

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


  Mrv0541 05061305012D          

 55 55  0  0  0  0            999 V2000
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 20  1  0  0  0  0
 38 37  1  0  0  0  0
 40  1  1  0  0  0  0
 40  2  1  0  0  0  0
 40 21  2  0  0  0  0
 41  3  1  0  0  0  0
 41 22  1  0  0  0  0
 41 23  2  0  0  0  0
 42  4  1  0  0  0  0
 42 24  1  0  0  0  0
 42 25  2  0  0  0  0
 43  5  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  2  0  0  0  0
 44  6  1  0  0  0  0
 44 28  1  0  0  0  0
 44 29  2  0  0  0  0
 45  7  1  0  0  0  0
 45 30  1  0  0  0  0
 45 31  2  0  0  0  0
 46  8  1  0  0  0  0
 46 32  1  0  0  0  0
 46 33  2  0  0  0  0
 47  9  1  0  0  0  0
 47 34  1  0  0  0  0
 47 35  2  0  0  0  0
 48 10  1  0  0  0  0
 48 36  1  0  0  0  0
 48 37  2  0  0  0  0
 49 11  1  0  0  0  0
 50 12  1  0  0  0  0
 50 49  2  0  0  0  0
 51 38  1  0  0  0  0
 51 39  2  0  0  0  0
 52 39  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54 52  2  0  0  0  0
 55 53  2  0  0  0  0
M  END

HMDB0030130
     RDKit          3D
Plastoquinone 9
135135  0  0  0  0  0  0  0  0999 V2000
   17.8176    3.8601    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4918    2.4875    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4580    1.8110    2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3365    1.8879    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0766    0.5385    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8611   -0.5342    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6995   -0.4445    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5123   -1.5214   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7550    0.4817    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6119    0.4573   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    0.4709   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344    0.4446   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9093    1.5312   -1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2230   -0.5117   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405   -0.4482   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346   -0.2779   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -0.2219   -1.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.8108   -3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -1.1208   -1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -1.1198   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -0.8107   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -1.7239   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.9120   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -2.3851   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -3.3210   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -2.8157   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.4557    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -1.1670    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.4531   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    0.9469   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    1.4234   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    0.6545    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    0.5996    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576    0.0074    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194   -0.7855    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9211   -0.2233    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8504   -1.0036    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6715   -1.0758    3.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8779   -1.6641    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8429   -2.4636    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2404   -1.8855    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6055   -1.9833    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6818   -3.3314   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8720   -0.9179   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8560    0.4746   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2065    1.1244   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2199    0.4297   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5140    1.1031   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4614    0.3917   -1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7115    2.4992   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0392    3.1096   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6731    3.1783    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8324    4.5850    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3863    2.5135    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3659    3.1152    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8788    4.3874    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4595    3.8145    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2840    4.4889    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3279    2.4828    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0522    1.5830    3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7784    0.8387    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6924    2.4552    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330    0.2412    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1210    0.6217    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7584   -1.5054    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8199   -0.6796    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5247   -0.9746   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5942   -2.0853   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021   -2.1564   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7712    1.2767    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6152   -0.4165   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6530    1.3554   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    1.3010    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3817   -0.4774    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8962    1.9908   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375    1.1121   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6397    2.3585   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -1.3301   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    0.2647   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668   -1.4588   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    0.6274   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   -1.1260   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    1.5506   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    1.3095   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    0.3384   -4.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -1.8735   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -0.4181   -3.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   -2.1431   -3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    0.2175   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.7504   -3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324   -1.9661    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -1.0362    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -2.8754   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -2.2004   -2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -3.4231    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755   -4.3298   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -2.8075   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -3.5383    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -2.0949    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -0.8985    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.4098    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -0.6914   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    1.0541    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    1.6305   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    2.5140   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    1.3257   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    1.0912    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.4222    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    1.1462    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869    0.0776   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847   -0.7977    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305012D          

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M  END
> <DATABASE_ID>
HMDB0030130

> <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/CC1=CC(=O)C(C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H80O2/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/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37-

> <INCHI_KEY>
FKUYMLZIRPABFK-RLAZMVNUSA-N

> <FORMULA>
C53H80O2

> <MOLECULAR_WEIGHT>
749.2011

> <EXACT_MASS>
748.615831804

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
97.4396275430735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5-[(2Z,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.80

> <JCHEM_LOGP>
16.703625089333332

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.788388230815055

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
253.72250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-[(2Z,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030130
     RDKit          3D
Plastoquinone 9
135135  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.678   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      42.678   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   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  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   40                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   45                                                            
CONECT    8   46                                                            
CONECT    9   47                                                            
CONECT   10   48                                                            
CONECT   11   49                                                            
CONECT   12   50                                                            
CONECT   13   21   22                                                       
CONECT   14   23   24                                                       
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17   29   30                                                       
CONECT   18   31   32                                                       
CONECT   19   33   34                                                       
CONECT   20   35   36                                                       
CONECT   21   13   40                                                       
CONECT   22   13   41                                                       
CONECT   23   14   41                                                       
CONECT   24   14   42                                                       
CONECT   25   15   42                                                       
CONECT   26   15   43                                                       
CONECT   27   16   43                                                       
CONECT   28   16   44                                                       
CONECT   29   17   44                                                       
CONECT   30   17   45                                                       
CONECT   31   18   45                                                       
CONECT   32   18   46                                                       
CONECT   33   19   46                                                       
CONECT   34   19   47                                                       
CONECT   35   20   47                                                       
CONECT   36   20   48                                                       
CONECT   37   38   48                                                       
CONECT   38   37   51                                                       
CONECT   39   51   52                                                       
CONECT   40    1    2   21                                                  
CONECT   41    3   22   23                                                  
CONECT   42    4   24   25                                                  
CONECT   43    5   26   27                                                  
CONECT   44    6   28   29                                                  
CONECT   45    7   30   31                                                  
CONECT   46    8   32   33                                                  
CONECT   47    9   34   35                                                  
CONECT   48   10   36   37                                                  
CONECT   49   11   50   52                                                  
CONECT   50   12   49   53                                                  
CONECT   51   38   39   53                                                  
CONECT   52   39   49   54                                                  
CONECT   53   50   51   55                                                  
CONECT   54   52                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

COMPND    HMDB0030130
HETATM    1  C1  UNL     1      17.818   3.860   1.228  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.492   2.487   1.747  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.458   1.811   2.612  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.336   1.888   1.424  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.077   0.538   1.967  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.861  -0.534   0.971  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.699  -0.445   0.096  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.512  -1.521  -0.955  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.755   0.482   0.091  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.612   0.457  -0.866  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.334   0.471  -0.016  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.134   0.445  -0.861  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.909   1.531  -1.867  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.223  -0.512  -0.777  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.040  -0.448  -1.682  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.735  -0.278  -0.948  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.669  -0.222  -1.970  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.634   0.811  -3.044  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.689  -1.121  -1.949  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.603  -1.120  -2.935  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.241  -0.811  -2.437  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.674  -1.724  -1.412  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.327  -1.912  -0.093  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.549  -2.385  -1.686  1.00  0.00           C  
HETATM   25  C25 UNL     1      -0.121  -3.321  -0.751  1.00  0.00           C  
HETATM   26  C26 UNL     1      -1.563  -2.816  -0.536  1.00  0.00           C  
HETATM   27  C27 UNL     1      -1.566  -1.456   0.047  1.00  0.00           C  
HETATM   28  C28 UNL     1      -1.010  -1.167   1.377  1.00  0.00           C  
HETATM   29  C29 UNL     1      -2.103  -0.453  -0.641  1.00  0.00           C  
HETATM   30  C30 UNL     1      -2.176   0.947  -0.191  1.00  0.00           C  
HETATM   31  C31 UNL     1      -3.596   1.423  -0.230  1.00  0.00           C  
HETATM   32  C32 UNL     1      -4.513   0.654   0.646  1.00  0.00           C  
HETATM   33  C33 UNL     1      -4.281   0.600   2.112  1.00  0.00           C  
HETATM   34  C34 UNL     1      -5.558   0.007   0.123  1.00  0.00           C  
HETATM   35  C35 UNL     1      -6.519  -0.785   0.972  1.00  0.00           C  
HETATM   36  C36 UNL     1      -7.921  -0.223   0.810  1.00  0.00           C  
HETATM   37  C37 UNL     1      -8.850  -1.004   1.661  1.00  0.00           C  
HETATM   38  C38 UNL     1      -8.671  -1.076   3.139  1.00  0.00           C  
HETATM   39  C39 UNL     1      -9.878  -1.664   1.111  1.00  0.00           C  
HETATM   40  C40 UNL     1     -10.843  -2.464   1.931  1.00  0.00           C  
HETATM   41  C41 UNL     1     -12.240  -1.886   1.688  1.00  0.00           C  
HETATM   42  C42 UNL     1     -12.605  -1.983   0.254  1.00  0.00           C  
HETATM   43  C43 UNL     1     -12.682  -3.331  -0.424  1.00  0.00           C  
HETATM   44  C44 UNL     1     -12.872  -0.918  -0.471  1.00  0.00           C  
HETATM   45  C45 UNL     1     -12.856   0.475  -0.020  1.00  0.00           C  
HETATM   46  C46 UNL     1     -14.206   1.124  -0.176  1.00  0.00           C  
HETATM   47  C47 UNL     1     -15.220   0.430  -0.663  1.00  0.00           C  
HETATM   48  C48 UNL     1     -16.514   1.103  -0.797  1.00  0.00           C  
HETATM   49  O1  UNL     1     -17.461   0.392  -1.272  1.00  0.00           O  
HETATM   50  C49 UNL     1     -16.712   2.499  -0.414  1.00  0.00           C  
HETATM   51  C50 UNL     1     -18.039   3.110  -0.576  1.00  0.00           C  
HETATM   52  C51 UNL     1     -15.673   3.178   0.075  1.00  0.00           C  
HETATM   53  C52 UNL     1     -15.832   4.585   0.472  1.00  0.00           C  
HETATM   54  C53 UNL     1     -14.386   2.514   0.210  1.00  0.00           C  
HETATM   55  O2  UNL     1     -13.366   3.115   0.669  1.00  0.00           O  
HETATM   56  H1  UNL     1      16.879   4.387   0.944  1.00  0.00           H  
HETATM   57  H2  UNL     1      18.460   3.814   0.323  1.00  0.00           H  
HETATM   58  H3  UNL     1      18.284   4.489   2.011  1.00  0.00           H  
HETATM   59  H4  UNL     1      19.328   2.483   2.790  1.00  0.00           H  
HETATM   60  H5  UNL     1      18.052   1.583   3.634  1.00  0.00           H  
HETATM   61  H6  UNL     1      18.778   0.839   2.174  1.00  0.00           H  
HETATM   62  H7  UNL     1      15.692   2.455   0.781  1.00  0.00           H  
HETATM   63  H8  UNL     1      16.833   0.241   2.729  1.00  0.00           H  
HETATM   64  H9  UNL     1      15.121   0.622   2.578  1.00  0.00           H  
HETATM   65  H10 UNL     1      15.758  -1.505   1.546  1.00  0.00           H  
HETATM   66  H11 UNL     1      16.820  -0.680   0.406  1.00  0.00           H  
HETATM   67  H12 UNL     1      14.525  -0.975  -1.944  1.00  0.00           H  
HETATM   68  H13 UNL     1      13.594  -2.085  -0.788  1.00  0.00           H  
HETATM   69  H14 UNL     1      15.402  -2.156  -0.971  1.00  0.00           H  
HETATM   70  H15 UNL     1      13.771   1.277   0.797  1.00  0.00           H  
HETATM   71  H16 UNL     1      12.615  -0.417  -1.524  1.00  0.00           H  
HETATM   72  H17 UNL     1      12.653   1.355  -1.516  1.00  0.00           H  
HETATM   73  H18 UNL     1      11.373   1.301   0.706  1.00  0.00           H  
HETATM   74  H19 UNL     1      11.382  -0.477   0.590  1.00  0.00           H  
HETATM   75  H20 UNL     1       8.896   1.991  -1.721  1.00  0.00           H  
HETATM   76  H21 UNL     1      10.038   1.112  -2.871  1.00  0.00           H  
HETATM   77  H22 UNL     1      10.640   2.359  -1.768  1.00  0.00           H  
HETATM   78  H23 UNL     1       9.317  -1.330  -0.074  1.00  0.00           H  
HETATM   79  H24 UNL     1       8.157   0.265  -2.511  1.00  0.00           H  
HETATM   80  H25 UNL     1       7.967  -1.459  -2.186  1.00  0.00           H  
HETATM   81  H26 UNL     1       6.742   0.627  -0.298  1.00  0.00           H  
HETATM   82  H27 UNL     1       6.531  -1.126  -0.270  1.00  0.00           H  
HETATM   83  H28 UNL     1       6.438   1.551  -2.901  1.00  0.00           H  
HETATM   84  H29 UNL     1       4.643   1.310  -2.994  1.00  0.00           H  
HETATM   85  H30 UNL     1       5.696   0.338  -4.034  1.00  0.00           H  
HETATM   86  H31 UNL     1       4.727  -1.874  -1.180  1.00  0.00           H  
HETATM   87  H32 UNL     1       3.807  -0.418  -3.784  1.00  0.00           H  
HETATM   88  H33 UNL     1       3.609  -2.143  -3.411  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.193   0.217  -1.988  1.00  0.00           H  
HETATM   90  H35 UNL     1       1.533  -0.750  -3.317  1.00  0.00           H  
HETATM   91  H36 UNL     1       1.632  -1.966   0.761  1.00  0.00           H  
HETATM   92  H37 UNL     1       2.990  -1.036   0.131  1.00  0.00           H  
HETATM   93  H38 UNL     1       2.883  -2.875  -0.091  1.00  0.00           H  
HETATM   94  H39 UNL     1       0.108  -2.200  -2.691  1.00  0.00           H  
HETATM   95  H40 UNL     1       0.406  -3.423   0.204  1.00  0.00           H  
HETATM   96  H41 UNL     1      -0.176  -4.330  -1.209  1.00  0.00           H  
HETATM   97  H42 UNL     1      -2.049  -2.807  -1.521  1.00  0.00           H  
HETATM   98  H43 UNL     1      -2.109  -3.538   0.124  1.00  0.00           H  
HETATM   99  H44 UNL     1      -0.536  -2.095   1.816  1.00  0.00           H  
HETATM  100  H45 UNL     1      -1.812  -0.899   2.085  1.00  0.00           H  
HETATM  101  H46 UNL     1      -0.195  -0.410   1.349  1.00  0.00           H  
HETATM  102  H47 UNL     1      -2.528  -0.691  -1.631  1.00  0.00           H  
HETATM  103  H48 UNL     1      -1.752   1.054   0.834  1.00  0.00           H  
HETATM  104  H49 UNL     1      -1.596   1.631  -0.868  1.00  0.00           H  
HETATM  105  H50 UNL     1      -3.633   2.514  -0.004  1.00  0.00           H  
HETATM  106  H51 UNL     1      -3.955   1.326  -1.300  1.00  0.00           H  
HETATM  107  H52 UNL     1      -3.310   1.091   2.359  1.00  0.00           H  
HETATM  108  H53 UNL     1      -4.212  -0.422   2.520  1.00  0.00           H  
HETATM  109  H54 UNL     1      -5.055   1.146   2.693  1.00  0.00           H  
HETATM  110  H55 UNL     1      -5.687   0.078  -0.949  1.00  0.00           H  
HETATM  111  H56 UNL     1      -6.185  -0.798   2.018  1.00  0.00           H  
HETATM  112  H57 UNL     1      -6.521  -1.819   0.596  1.00  0.00           H  
HETATM  113  H58 UNL     1      -8.242  -0.318  -0.244  1.00  0.00           H  
HETATM  114  H59 UNL     1      -7.931   0.862   1.047  1.00  0.00           H  
HETATM  115  H60 UNL     1      -9.602  -0.824   3.661  1.00  0.00           H  
HETATM  116  H61 UNL     1      -7.926  -0.308   3.432  1.00  0.00           H  
HETATM  117  H62 UNL     1      -8.307  -2.091   3.407  1.00  0.00           H  
HETATM  118  H63 UNL     1     -10.004  -1.614   0.053  1.00  0.00           H  
HETATM  119  H64 UNL     1     -10.803  -3.506   1.562  1.00  0.00           H  
HETATM  120  H65 UNL     1     -10.598  -2.471   2.993  1.00  0.00           H  
HETATM  121  H66 UNL     1     -12.949  -2.569   2.254  1.00  0.00           H  
HETATM  122  H67 UNL     1     -12.366  -0.909   2.143  1.00  0.00           H  
HETATM  123  H68 UNL     1     -13.481  -3.366  -1.163  1.00  0.00           H  
HETATM  124  H69 UNL     1     -11.715  -3.591  -0.884  1.00  0.00           H  
HETATM  125  H70 UNL     1     -12.923  -4.064   0.378  1.00  0.00           H  
HETATM  126  H71 UNL     1     -13.137  -1.085  -1.533  1.00  0.00           H  
HETATM  127  H72 UNL     1     -12.155   1.057  -0.697  1.00  0.00           H  
HETATM  128  H73 UNL     1     -12.509   0.673   0.987  1.00  0.00           H  
HETATM  129  H74 UNL     1     -15.108  -0.618  -0.962  1.00  0.00           H  
HETATM  130  H75 UNL     1     -18.290   3.601   0.398  1.00  0.00           H  
HETATM  131  H76 UNL     1     -18.092   3.841  -1.407  1.00  0.00           H  
HETATM  132  H77 UNL     1     -18.802   2.315  -0.704  1.00  0.00           H  
HETATM  133  H78 UNL     1     -16.164   4.677   1.518  1.00  0.00           H  
HETATM  134  H79 UNL     1     -16.540   5.085  -0.239  1.00  0.00           H  
HETATM  135  H80 UNL     1     -14.866   5.116   0.333  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   49   50
CONECT   50   51   52   52
CONECT   51  130  131  132
CONECT   52   53   54
CONECT   53  133  134  135
CONECT   54   55   55
END

HMDB0030130
     RDKit          3D
Plastoquinone 9
135135  0  0  0  0  0  0  0  0999 V2000
   17.8176    3.8601    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4918    2.4875    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4580    1.8110    2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3365    1.8879    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0766    0.5385    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8611   -0.5342    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6995   -0.4445    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5123   -1.5214   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7550    0.4817    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6119    0.4573   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    0.4709   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344    0.4446   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9093    1.5312   -1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2230   -0.5117   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405   -0.4482   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346   -0.2779   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -0.2219   -1.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    0.8108   -3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -1.1208   -1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -1.1198   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -0.8107   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -1.7239   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.9120   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -2.3851   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -3.3210   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -2.8157   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.4557    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -1.1670    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.4531   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    0.9469   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    1.4234   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    0.6545    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    0.5996    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576    0.0074    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194   -0.7855    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9211   -0.2233    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8504   -1.0036    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6715   -1.0758    3.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8779   -1.6641    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8429   -2.4636    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2404   -1.8855    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6055   -1.9833    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6818   -3.3314   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8720   -0.9179   -0.4710 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

Value	Source
Plastoquinone	MeSH
Plastoquinone-9	MeSH
(Plastoquinone)	HMDB
Koflerquinone	HMDB
Phastoquinone 9	HMDB
Plastoquinone 45	HMDB
Plastoquinone a	HMDB
Q 254	HMDB
Sulfisoxazole diolamine	HMDB
Plastoquinone 9	MeSH

Chemical Formula

C₅₃H₈₀O₂

Average Molecular Weight

749.2011

Monoisotopic Molecular Weight

748.615831804

IUPAC Name

2,3-dimethyl-5-[(2Z,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2,3-dimethyl-5-[(2Z,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

4299-57-4

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/CC1=CC(=O)C(C)=C(C)C1=O

InChI Identifier

InChI=1S/C53H80O2/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/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37-

InChI Key

FKUYMLZIRPABFK-RLAZMVNUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone 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

Polyprenylbenzoquinones

Alternative Parents

Substituents

Polyterpenoid
Polyprenylbenzoquinone
Quinone
P-benzoquinone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030130)
Cell membrane (HMDB: HMDB0030130)

Cellular substructure

Extracellular (HMDB: HMDB0030130)
Membrane (HMDB: HMDB0030130)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030130)

Source

Endogenous

Endogenous (HMDB: HMDB0030130)

Plant

Animal

Animal (HMDB: HMDB0030130)

Exogenous

Food

Food (HMDB: HMDB0030130)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Herb and spice

Herb

Anise (FooDB: FOOD00137)

Pulse

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030130)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030130)

Cellular process

Cell signaling (HMDB: HMDB0030130)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030130)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030130)

Nutrient

Nutrient (HMDB: HMDB0030130)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030130)

Emulsifier (HMDB: HMDB0030130)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	48 - 49 °C	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	0.00024 g/L	ALOGPS
logP	9.8	ALOGPS
logP	16.7	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	253.72 m³·mol⁻¹	ChemAxon
Polarizability	97.44 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]+	285.936	30932474
DeepCCS	[M-H]-	284.109	30932474
DeepCCS	[M-2H]-	317.817	30932474
DeepCCS	[M+Na]+	291.728	30932474
AllCCS	[M+H]+	285.6	32859911
AllCCS	[M+H-H2O]+	284.9	32859911
AllCCS	[M+NH4]+	286.1	32859911
AllCCS	[M+Na]+	286.3	32859911
AllCCS	[M-H]-	257.7	32859911
AllCCS	[M+Na-2H]-	260.5	32859911
AllCCS	[M+HCOO]-	263.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Plastoquinone 9	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/CC1=CC(=O)C(C)=C(C)C1=O	5890.5	Standard polar	33892256
Plastoquinone 9	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/CC1=CC(=O)C(C)=C(C)C1=O	5085.8	Standard non polar	33892256
Plastoquinone 9	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/CC1=CC(=O)C(C)=C(C)C1=O	5238.2	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 - Plastoquinone 9 GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2375643900-4e9e3a2c04d210f6608b	2017-11-06	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 - Plastoquinone 9 10V, Negative-QTOF	splash10-0002-0000000900-3f81bdb00908b007fa16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 20V, Negative-QTOF	splash10-0002-0100002900-b68c77092bc906ffb1ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 40V, Negative-QTOF	splash10-001r-4300009800-b48f71da7042adddd320	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 10V, Negative-QTOF	splash10-0002-0000000900-fb925a1f98e8acbbfcc1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 20V, Negative-QTOF	splash10-0002-0900000100-32a8031aa8055c275264	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 40V, Negative-QTOF	splash10-0002-1900001000-37cd11d0078f9e911cb6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 10V, Positive-QTOF	splash10-0002-0201021900-1d31af42b65a3c0699d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 20V, Positive-QTOF	splash10-0002-0776795200-fb6604e2df5c66bde29e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 40V, Positive-QTOF	splash10-0uk9-8242449100-0adc1be93f97f01ef547	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 10V, Positive-QTOF	splash10-0002-1400037900-04d556626b8875edfbea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 20V, Positive-QTOF	splash10-000j-1511249100-d4b3b4bfa7dc9c1beafe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plastoquinone 9 40V, Positive-QTOF	splash10-0f6t-0901344000-5239325f21a693f8d94a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21881166

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Plastoquinone 9 (HMDB0030130)

MOL for HMDB0030130 (Plastoquinone 9)

3D MOL for HMDB0030130 (Plastoquinone 9)

3D SDF for HMDB0030130 (Plastoquinone 9)

3D-SDF for HMDB0030130 (Plastoquinone 9)

PDB for HMDB0030130 (Plastoquinone 9)

3D PDB for HMDB0030130 (Plastoquinone 9)

SMILES for HMDB0030130 (Plastoquinone 9)

INCHI for HMDB0030130 (Plastoquinone 9)

Structure for HMDB0030130 (Plastoquinone 9)

3D Structure for HMDB0030130 (Plastoquinone 9)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra