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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:56:59 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060370

Secondary Accession Numbers

HMDB60370

Metabolite Identification

Common Name

3-Demethylubiquinone-9

Description

3-Demethylubiquinone-9 belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Thus, 3-demethylubiquinone-9 is considered to be a quinone lipid molecule. 3-Demethylubiquinone-9 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 05161317562D          

 57 57  0  0  0  0            999 V2000
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   23.5775    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    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
    1.4289    0.8250    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
    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
    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
    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 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
 39  1  1  0  0  0  0
 39  2  1  0  0  0  0
 39 21  2  0  0  0  0
 40  3  1  0  0  0  0
 40 22  1  0  0  0  0
 40 23  2  0  0  0  0
 41  4  1  0  0  0  0
 41 24  1  0  0  0  0
 41 25  2  0  0  0  0
 42  5  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  2  0  0  0  0
 43  6  1  0  0  0  0
 43 28  1  0  0  0  0
 43 29  2  0  0  0  0
 44  7  1  0  0  0  0
 44 30  1  0  0  0  0
 44 31  2  0  0  0  0
 45  8  1  0  0  0  0
 45 32  1  0  0  0  0
 45 33  2  0  0  0  0
 46  9  1  0  0  0  0
 46 34  1  0  0  0  0
 46 35  2  0  0  0  0
 47 10  1  0  0  0  0
 47 36  1  0  0  0  0
 47 37  2  0  0  0  0
 48 11  1  0  0  0  0
 49 38  1  0  0  0  0
 49 48  2  0  0  0  0
 50 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 51  1  0  0  0  0
 53 52  2  0  0  0  0
 54 50  2  0  0  0  0
 55 51  2  0  0  0  0
 56 52  1  0  0  0  0
 57 12  1  0  0  0  0
 57 53  1  0  0  0  0
M  END

HMDB0060370
     RDKit          3D
3-Demethylubiquinone-9
137137  0  0  0  0  0  0  0  0999 V2000
  -19.3945    0.2475    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6396    0.6613   -0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2446    0.6168   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6597    0.9951   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4242    1.4110   -2.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2297    0.9642   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6410    1.3157   -2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4122    0.5222   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9567    0.5224   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9596    0.1432    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3188   -0.3080    1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8861   -0.3707    2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2216   -1.5022    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1466   -2.7261    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7938   -1.7052    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9141   -0.5146    2.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7287    0.1878    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4833    0.3401    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3294   -0.2121    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.0676   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7150    0.2893   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3912   -0.3012   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    0.1363   -2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364    1.1813   -3.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.4197   -2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.6687   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.1643   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.6237   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.6950   -3.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    0.1048   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.2133   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    0.6627   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    0.6889   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    1.3176    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    0.1399   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146   -0.9910    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -1.4331    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.3872    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -0.8938    2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715   -1.7181    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5611   -2.0296    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -0.8686   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7873   -0.3845   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0478   -1.0520   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101    0.7832   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4497    1.9725   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6844   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5641    1.7405    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925    2.1224    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0276    1.4473    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2350    0.2680    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6787   -0.0881    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1026   -1.2800    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1592   -2.2870    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5410   -1.6126    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4534    0.1917    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0531   -0.1615    1.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1932   -0.8129    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1615    0.9172    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4496    0.3703    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3330    1.0494   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6958    0.6796   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4348   -0.3971   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5797    1.4516   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7453    0.3787    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8286   -1.2897    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2826    0.5267    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5051   -3.6326    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6990   -2.6992    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8067   -2.7043    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7141   -2.1859    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3568   -2.4668    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4459    0.2406    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9661   -0.6925    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4920    0.6391    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2863   -1.2916    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2832    0.0405    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.3184    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556    1.9740   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2739    1.4790   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7927    0.8973   -2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4303   -0.5725   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1533   -1.0840   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528    2.0807   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.8227   -4.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    1.5812   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -0.8586   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -1.2020   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    1.0770   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    1.5035   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.6078   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    2.6333   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    1.3404   -3.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.8714   -3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.6400   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.3602   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    1.6508   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    2.0096   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.2061   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.8103    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    2.4162    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    1.2244    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -0.2724   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    0.9327   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565   -0.7880    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -1.8570    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -1.8143   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05161317562D          

 57 57  0  0  0  0            999 V2000
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   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 57 12  1  0  0  0  0
 57 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060370

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(=O)C(C)=C(C\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)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+

> <INCHI_KEY>
YFPCPZJYSKOLNK-NSCWJZNLSA-N

> <FORMULA>
C53H80O4

> <MOLECULAR_WEIGHT>
781.1999

> <EXACT_MASS>
780.605661048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.07177389627391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-methoxy-6-methyl-5-[(2E,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>
15.383586626666663

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.311634572670004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.092751037914863

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
258.0514

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-demethylubiquinone-9

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060370
     RDKit          3D
3-Demethylubiquinone-9
137137  0  0  0  0  0  0  0  0999 V2000
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   11.2695    2.8630   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4467    1.4100   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0374    1.3340    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.345   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.678   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   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      45.345   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   0.000   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
HETATM   56  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8   45                                                            
CONECT    9   46                                                            
CONECT   10   47                                                            
CONECT   11   48                                                            
CONECT   12   57                                                            
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   39                                                       
CONECT   22   13   40                                                       
CONECT   23   14   40                                                       
CONECT   24   14   41                                                       
CONECT   25   15   41                                                       
CONECT   26   15   42                                                       
CONECT   27   16   42                                                       
CONECT   28   16   43                                                       
CONECT   29   17   43                                                       
CONECT   30   17   44                                                       
CONECT   31   18   44                                                       
CONECT   32   18   45                                                       
CONECT   33   19   45                                                       
CONECT   34   19   46                                                       
CONECT   35   20   46                                                       
CONECT   36   20   47                                                       
CONECT   37   38   47                                                       
CONECT   38   37   49                                                       
CONECT   39    1    2   21                                                  
CONECT   40    3   22   23                                                  
CONECT   41    4   24   25                                                  
CONECT   42    5   26   27                                                  
CONECT   43    6   28   29                                                  
CONECT   44    7   30   31                                                  
CONECT   45    8   32   33                                                  
CONECT   46    9   34   35                                                  
CONECT   47   10   36   37                                                  
CONECT   48   11   49   50                                                  
CONECT   49   38   48   51                                                  
CONECT   50   48   52   54                                                  
CONECT   51   49   53   55                                                  
CONECT   52   50   53   56                                                  
CONECT   53   51   52   57                                                  
CONECT   54   50                                                            
CONECT   55   51                                                            
CONECT   56   52                                                            
CONECT   57   12   53                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

COMPND    HMDB0060370
HETATM    1  C1  UNL     1     -19.394   0.247   0.746  1.00  0.00           C  
HETATM    2  O1  UNL     1     -18.640   0.661  -0.376  1.00  0.00           O  
HETATM    3  C2  UNL     1     -17.245   0.617  -0.392  1.00  0.00           C  
HETATM    4  C3  UNL     1     -16.660   0.995  -1.514  1.00  0.00           C  
HETATM    5  O2  UNL     1     -17.424   1.411  -2.605  1.00  0.00           O  
HETATM    6  C4  UNL     1     -15.230   0.964  -1.572  1.00  0.00           C  
HETATM    7  O3  UNL     1     -14.641   1.316  -2.620  1.00  0.00           O  
HETATM    8  C5  UNL     1     -14.412   0.522  -0.413  1.00  0.00           C  
HETATM    9  C6  UNL     1     -12.957   0.522  -0.573  1.00  0.00           C  
HETATM   10  C7  UNL     1     -14.960   0.143   0.706  1.00  0.00           C  
HETATM   11  C8  UNL     1     -14.319  -0.308   1.912  1.00  0.00           C  
HETATM   12  C9  UNL     1     -12.886  -0.371   2.083  1.00  0.00           C  
HETATM   13  C10 UNL     1     -12.222  -1.502   2.301  1.00  0.00           C  
HETATM   14  C11 UNL     1     -13.147  -2.726   2.340  1.00  0.00           C  
HETATM   15  C12 UNL     1     -10.794  -1.705   2.554  1.00  0.00           C  
HETATM   16  C13 UNL     1      -9.914  -0.515   2.560  1.00  0.00           C  
HETATM   17  C14 UNL     1      -9.729   0.188   1.305  1.00  0.00           C  
HETATM   18  C15 UNL     1      -8.483   0.340   0.777  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.329  -0.212   1.493  1.00  0.00           C  
HETATM   20  C17 UNL     1      -8.291   1.068  -0.495  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.715   0.289  -1.618  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.391  -0.301  -1.425  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.371   0.136  -2.198  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.636   1.181  -3.194  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.997  -0.420  -2.051  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.013   0.669  -1.677  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.622   0.164  -1.527  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.624   0.624  -2.254  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.896   1.695  -3.274  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.763   0.105  -2.073  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.705   1.213  -1.671  1.00  0.00           C  
HETATM   32  C29 UNL     1       3.069   0.663  -1.521  1.00  0.00           C  
HETATM   33  C30 UNL     1       3.767   0.689  -0.381  1.00  0.00           C  
HETATM   34  C31 UNL     1       3.094   1.318   0.788  1.00  0.00           C  
HETATM   35  C32 UNL     1       5.132   0.140  -0.326  1.00  0.00           C  
HETATM   36  C33 UNL     1       5.315  -0.991   0.647  1.00  0.00           C  
HETATM   37  C34 UNL     1       6.739  -1.433   0.609  1.00  0.00           C  
HETATM   38  C35 UNL     1       7.447  -1.387   1.717  1.00  0.00           C  
HETATM   39  C36 UNL     1       6.749  -0.894   2.943  1.00  0.00           C  
HETATM   40  C37 UNL     1       8.872  -1.718   1.845  1.00  0.00           C  
HETATM   41  C38 UNL     1       9.561  -2.030   0.559  1.00  0.00           C  
HETATM   42  C39 UNL     1       9.639  -0.869  -0.348  1.00  0.00           C  
HETATM   43  C40 UNL     1      10.787  -0.384  -0.865  1.00  0.00           C  
HETATM   44  C41 UNL     1      12.048  -1.052  -0.511  1.00  0.00           C  
HETATM   45  C42 UNL     1      10.710   0.783  -1.771  1.00  0.00           C  
HETATM   46  C43 UNL     1      11.450   1.972  -1.240  1.00  0.00           C  
HETATM   47  C44 UNL     1      12.885   1.684  -1.091  1.00  0.00           C  
HETATM   48  C45 UNL     1      13.564   1.741   0.065  1.00  0.00           C  
HETATM   49  C46 UNL     1      12.792   2.122   1.278  1.00  0.00           C  
HETATM   50  C47 UNL     1      15.028   1.447   0.113  1.00  0.00           C  
HETATM   51  C48 UNL     1      15.235   0.268   1.037  1.00  0.00           C  
HETATM   52  C49 UNL     1      16.679  -0.088   1.143  1.00  0.00           C  
HETATM   53  C50 UNL     1      17.103  -1.280   0.771  1.00  0.00           C  
HETATM   54  C51 UNL     1      16.159  -2.287   0.241  1.00  0.00           C  
HETATM   55  C52 UNL     1      18.541  -1.613   0.880  1.00  0.00           C  
HETATM   56  C53 UNL     1     -16.453   0.192   0.721  1.00  0.00           C  
HETATM   57  O4  UNL     1     -17.053  -0.161   1.773  1.00  0.00           O  
HETATM   58  H1  UNL     1     -19.193  -0.813   0.975  1.00  0.00           H  
HETATM   59  H2  UNL     1     -19.161   0.917   1.607  1.00  0.00           H  
HETATM   60  H3  UNL     1     -20.450   0.370   0.506  1.00  0.00           H  
HETATM   61  H4  UNL     1     -18.333   1.049  -2.815  1.00  0.00           H  
HETATM   62  H5  UNL     1     -12.696   0.680  -1.667  1.00  0.00           H  
HETATM   63  H6  UNL     1     -12.435  -0.397  -0.308  1.00  0.00           H  
HETATM   64  H7  UNL     1     -12.580   1.452  -0.093  1.00  0.00           H  
HETATM   65  H8  UNL     1     -14.745   0.379   2.748  1.00  0.00           H  
HETATM   66  H9  UNL     1     -14.829  -1.290   2.228  1.00  0.00           H  
HETATM   67  H10 UNL     1     -12.283   0.527   2.066  1.00  0.00           H  
HETATM   68  H11 UNL     1     -12.505  -3.633   2.285  1.00  0.00           H  
HETATM   69  H12 UNL     1     -13.699  -2.699   1.387  1.00  0.00           H  
HETATM   70  H13 UNL     1     -13.807  -2.704   3.195  1.00  0.00           H  
HETATM   71  H14 UNL     1     -10.714  -2.186   3.574  1.00  0.00           H  
HETATM   72  H15 UNL     1     -10.357  -2.467   1.838  1.00  0.00           H  
HETATM   73  H16 UNL     1     -10.446   0.241   3.251  1.00  0.00           H  
HETATM   74  H17 UNL     1      -8.966  -0.693   3.126  1.00  0.00           H  
HETATM   75  H18 UNL     1     -10.492   0.639   0.696  1.00  0.00           H  
HETATM   76  H19 UNL     1      -7.286  -1.292   1.385  1.00  0.00           H  
HETATM   77  H20 UNL     1      -7.283   0.040   2.579  1.00  0.00           H  
HETATM   78  H21 UNL     1      -6.398   0.318   1.099  1.00  0.00           H  
HETATM   79  H22 UNL     1      -7.656   1.974  -0.357  1.00  0.00           H  
HETATM   80  H23 UNL     1      -9.274   1.479  -0.858  1.00  0.00           H  
HETATM   81  H24 UNL     1      -7.793   0.897  -2.546  1.00  0.00           H  
HETATM   82  H25 UNL     1      -8.430  -0.573  -1.810  1.00  0.00           H  
HETATM   83  H26 UNL     1      -6.153  -1.084  -0.717  1.00  0.00           H  
HETATM   84  H27 UNL     1      -6.153   2.081  -2.751  1.00  0.00           H  
HETATM   85  H28 UNL     1      -6.222   0.823  -4.062  1.00  0.00           H  
HETATM   86  H29 UNL     1      -4.670   1.581  -3.561  1.00  0.00           H  
HETATM   87  H30 UNL     1      -3.676  -0.859  -3.018  1.00  0.00           H  
HETATM   88  H31 UNL     1      -3.960  -1.202  -1.279  1.00  0.00           H  
HETATM   89  H32 UNL     1      -3.318   1.077  -0.671  1.00  0.00           H  
HETATM   90  H33 UNL     1      -3.002   1.504  -2.382  1.00  0.00           H  
HETATM   91  H34 UNL     1      -1.468  -0.608  -0.782  1.00  0.00           H  
HETATM   92  H35 UNL     1      -1.205   2.633  -2.776  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.656   1.340  -3.999  1.00  0.00           H  
HETATM   94  H37 UNL     1       0.035   1.871  -3.851  1.00  0.00           H  
HETATM   95  H38 UNL     1       0.750  -0.640  -1.259  1.00  0.00           H  
HETATM   96  H39 UNL     1       1.169  -0.360  -2.999  1.00  0.00           H  
HETATM   97  H40 UNL     1       1.376   1.651  -0.712  1.00  0.00           H  
HETATM   98  H41 UNL     1       1.720   2.010  -2.469  1.00  0.00           H  
HETATM   99  H42 UNL     1       3.524   0.206  -2.413  1.00  0.00           H  
HETATM  100  H43 UNL     1       2.131   0.810   1.006  1.00  0.00           H  
HETATM  101  H44 UNL     1       2.954   2.416   0.636  1.00  0.00           H  
HETATM  102  H45 UNL     1       3.721   1.224   1.707  1.00  0.00           H  
HETATM  103  H46 UNL     1       5.404  -0.272  -1.339  1.00  0.00           H  
HETATM  104  H47 UNL     1       5.872   0.933  -0.094  1.00  0.00           H  
HETATM  105  H48 UNL     1       4.957  -0.788   1.653  1.00  0.00           H  
HETATM  106  H49 UNL     1       4.721  -1.857   0.260  1.00  0.00           H  
HETATM  107  H50 UNL     1       7.175  -1.814  -0.300  1.00  0.00           H  
HETATM  108  H51 UNL     1       7.491  -0.815   3.754  1.00  0.00           H  
HETATM  109  H52 UNL     1       5.938  -1.554   3.266  1.00  0.00           H  
HETATM  110  H53 UNL     1       6.370   0.156   2.780  1.00  0.00           H  
HETATM  111  H54 UNL     1       8.994  -2.519   2.607  1.00  0.00           H  
HETATM  112  H55 UNL     1       9.404  -0.837   2.284  1.00  0.00           H  
HETATM  113  H56 UNL     1       8.982  -2.872   0.072  1.00  0.00           H  
HETATM  114  H57 UNL     1      10.588  -2.406   0.741  1.00  0.00           H  
HETATM  115  H58 UNL     1       8.759  -0.319  -0.642  1.00  0.00           H  
HETATM  116  H59 UNL     1      12.908  -0.755  -1.169  1.00  0.00           H  
HETATM  117  H60 UNL     1      12.314  -0.855   0.537  1.00  0.00           H  
HETATM  118  H61 UNL     1      11.887  -2.156  -0.717  1.00  0.00           H  
HETATM  119  H62 UNL     1       9.638   1.049  -2.010  1.00  0.00           H  
HETATM  120  H63 UNL     1      11.110   0.474  -2.784  1.00  0.00           H  
HETATM  121  H64 UNL     1      11.270   2.863  -1.903  1.00  0.00           H  
HETATM  122  H65 UNL     1      11.029   2.253  -0.224  1.00  0.00           H  
HETATM  123  H66 UNL     1      13.447   1.410  -1.977  1.00  0.00           H  
HETATM  124  H67 UNL     1      12.037   1.334   1.545  1.00  0.00           H  
HETATM  125  H68 UNL     1      12.335   3.124   1.198  1.00  0.00           H  
HETATM  126  H69 UNL     1      13.500   2.147   2.132  1.00  0.00           H  
HETATM  127  H70 UNL     1      15.356   1.200  -0.920  1.00  0.00           H  
HETATM  128  H71 UNL     1      15.579   2.328   0.481  1.00  0.00           H  
HETATM  129  H72 UNL     1      14.688  -0.628   0.704  1.00  0.00           H  
HETATM  130  H73 UNL     1      14.886   0.571   2.056  1.00  0.00           H  
HETATM  131  H74 UNL     1      17.384   0.650   1.533  1.00  0.00           H  
HETATM  132  H75 UNL     1      15.570  -1.882  -0.632  1.00  0.00           H  
HETATM  133  H76 UNL     1      16.712  -3.170  -0.145  1.00  0.00           H  
HETATM  134  H77 UNL     1      15.436  -2.602   1.007  1.00  0.00           H  
HETATM  135  H78 UNL     1      19.053  -1.217  -0.041  1.00  0.00           H  
HETATM  136  H79 UNL     1      18.989  -1.036   1.726  1.00  0.00           H  
HETATM  137  H80 UNL     1      18.743  -2.674   1.023  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4    4   56
CONECT    4    5    6
CONECT    5   61
CONECT    6    7    7    8
CONECT    8    9   10   10
CONECT    9   62   63   64
CONECT   10   11   56
CONECT   11   12   65   66
CONECT   12   13   13   67
CONECT   13   14   15
CONECT   14   68   69   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   18   75
CONECT   18   19   20
CONECT   19   76   77   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   23   83
CONECT   23   24   25
CONECT   24   84   85   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   28   91
CONECT   28   29   30
CONECT   29   92   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   33   99
CONECT   33   34   35
CONECT   34  100  101  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38   38  107
CONECT   38   39   40
CONECT   39  108  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43   43  115
CONECT   43   44   45
CONECT   44  116  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48   48  123
CONECT   48   49   50
CONECT   49  124  125  126
CONECT   50   51  127  128
CONECT   51   52  129  130
CONECT   52   53   53  131
CONECT   53   54   55
CONECT   54  132  133  134
CONECT   55  135  136  137
CONECT   56   57   57
END

HMDB0060370
     RDKit          3D
3-Demethylubiquinone-9
137137  0  0  0  0  0  0  0  0999 V2000
  -19.3945    0.2475    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6396    0.6613   -0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2446    0.6168   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6597    0.9951   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4242    1.4110   -2.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2297    0.9642   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6410    1.3157   -2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4122    0.5222   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9567    0.5224   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9596    0.1432    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3188   -0.3080    1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8861   -0.3707    2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2216   -1.5022    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1466   -2.7261    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7938   -1.7052    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9141   -0.5146    2.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7287    0.1878    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4833    0.3401    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3294   -0.2121    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.0676   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7150    0.2893   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3912   -0.3012   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    0.1363   -2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364    1.1813   -3.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.4197   -2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.6687   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.1643   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.6237   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.6950   -3.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    0.1048   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.2133   -1.6710 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

C₅₃H₈₀O₄

Average Molecular Weight

781.1999

Monoisotopic Molecular Weight

780.605661048

IUPAC Name

2-hydroxy-3-methoxy-6-methyl-5-[(2E,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

3-demethylubiquinone-9

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(=O)C(C)=C(C\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)CCC=C(C)C)C1=O

InChI Identifier

InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+

InChI Key

YFPCPZJYSKOLNK-NSCWJZNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

ubiquinones (CHEBI:18238 )
ubiquinones (C03226 )
Ubiquinones (LMPR02010036 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060370)

Source

Exogenous

Exogenous (HMDB: HMDB0060370)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00024 g/L	ALOGPS
logP	9.8	ALOGPS
logP	15.38	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	258.05 m³·mol⁻¹	ChemAxon
Polarizability	100.07 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]+	296.188	30932474
DeepCCS	[M-H]-	294.293	30932474
DeepCCS	[M-2H]-	328.07	30932474
DeepCCS	[M+Na]+	302.185	30932474
AllCCS	[M+H]+	294.8	32859911
AllCCS	[M+H-H2O]+	294.2	32859911
AllCCS	[M+NH4]+	295.3	32859911
AllCCS	[M+Na]+	295.4	32859911
AllCCS	[M-H]-	251.0	32859911
AllCCS	[M+Na-2H]-	255.2	32859911
AllCCS	[M+HCOO]-	259.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.4 minutes	32390414
Predicted by Siyang on May 30, 2022	45.6917 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	7184.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1097.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	539.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	501.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1906.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1825.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	130.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4134.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1524.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2436.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1423.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	900.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	248.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1080.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Demethylubiquinone-9	COC1=C(O)C(=O)C(C)=C(C\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)CCC=C(C)C)C1=O	6335.3	Standard polar	33892256
3-Demethylubiquinone-9	COC1=C(O)C(=O)C(C)=C(C\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)CCC=C(C)C)C1=O	4699.3	Standard non polar	33892256
3-Demethylubiquinone-9	COC1=C(O)C(=O)C(C)=C(C\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)CCC=C(C)C)C1=O	5268.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylubiquinone-9 GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-1187643900-661c5bbeacf3ea1bef34	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylubiquinone-9 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Demethylubiquinone-9 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 10V, Positive-QTOF	splash10-001i-0212121900-80fa4524bf6aa92464ac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 20V, Positive-QTOF	splash10-01rt-1556392300-42347057fe3319c0e659	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 40V, Positive-QTOF	splash10-0092-1111239100-45d69d34e737c896605f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 10V, Negative-QTOF	splash10-004i-0000000900-4cd2b0042c79d14e406f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 20V, Negative-QTOF	splash10-004i-0000003900-6fae04f9417fe1d622d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 40V, Negative-QTOF	splash10-0nor-3100009600-c041aaab68db775f4ba0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 10V, Positive-QTOF	splash10-001i-3110324900-5fbf9c6c4586c5ac1169	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 20V, Positive-QTOF	splash10-0ff0-9636818500-5a4cdb2c1675dd475320	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 40V, Positive-QTOF	splash10-0036-9613510000-a902aff6900205f78ffb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 10V, Negative-QTOF	splash10-004i-0000000900-54f09126de3eb0ec4677	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 20V, Negative-QTOF	splash10-004j-0300002900-ea0cd0290b7061a748d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Demethylubiquinone-9 40V, Negative-QTOF	splash10-0j6u-1890213200-690fc9c7f679cfa61fd3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03226

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135398691

PDB ID

Not Available

ChEBI ID

18238

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Hexaprenyldihydroxybenzoate methyltransferase, mitochondrial

General function:: Involved in methyltransferase activity
Specific function:: Not Available
Gene Name:: COQ3
Uniprot ID:: Q9NZJ6
Molecular weight:: 41053.76

Reactions

S-Adenosylmethionine + 3-Demethylubiquinone-9 → S-Adenosylhomocysteine + Coenzyme Q9	details

Showing metabocard for 3-Demethylubiquinone-9 (HMDB0060370)

MOL for HMDB0060370 (3-Demethylubiquinone-9)

3D MOL for HMDB0060370 (3-Demethylubiquinone-9)

3D SDF for HMDB0060370 (3-Demethylubiquinone-9)

3D-SDF for HMDB0060370 (3-Demethylubiquinone-9)

PDB for HMDB0060370 (3-Demethylubiquinone-9)

3D PDB for HMDB0060370 (3-Demethylubiquinone-9)

SMILES for HMDB0060370 (3-Demethylubiquinone-9)

INCHI for HMDB0060370 (3-Demethylubiquinone-9)

Structure for HMDB0060370 (3-Demethylubiquinone-9)

3D Structure for HMDB0060370 (3-Demethylubiquinone-9)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions