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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:07:53 UTC

Update Date

2022-03-07 02:54:46 UTC

HMDB ID

HMDB0036062

Secondary Accession Numbers

HMDB36062

Metabolite Identification

Common Name

Ubiquinone 6

Description

Ubiquinone-6 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-6 has just 6 isoprene units. Normally in humans it has 10. Ubiquinone-6 is an intermediate in the synthesis of Ubiquionone 10. It is an endogenouse compound but it has also been isolated from foods containing baker's yeast. Ubiquionone 10 (CoQ10) is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.

Structure

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

Structure #1
  Mrv0541 02241207352D          

 43 43  0  0  0  0            999 V2000
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    1.4289    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  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   -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
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 18 12  1  4  0  0  0
 12 19  1  0  0  0  0
 20 13  1  4  0  0  0
 13 21  1  0  0  0  0
 22 14  1  4  0  0  0
 14 23  1  0  0  0  0
 24 15  1  4  0  0  0
 15 25  1  0  0  0  0
 16 28  2  0  0  0  0
 17 29  1  0  0  0  0
 18 29  2  0  0  0  0
 19 30  1  0  0  0  0
 20 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 31  2  0  0  0  0
 23 32  1  0  0  0  0
 24 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  4  0  0  0
 26 33  2  0  0  0  0
 27 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  2  0  0  0  0
 37 39  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  END

HMDB0036062
     RDKit          3D
Ubiquinone 6
101101  0  0  0  0  0  0  0  0999 V2000
  -11.9438    1.5501    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6565    0.5070    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3630    0.4546    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5050   -0.4319    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8560   -1.3152    0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0131   -2.7039    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -0.4593    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3460   -1.3155    1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235    0.4470    2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041    0.3532    3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638    0.5579    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -0.3278    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -1.6297    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.0476    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    1.2778   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.6431   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.1040   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    1.9784   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.1791   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.1572   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.5299   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -0.0773   -3.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    0.7659   -4.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -1.5269   -3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -2.0561   -3.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -1.5708   -4.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -0.8893   -3.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -0.4554   -5.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.5128   -2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396   -1.1132   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884   -0.9036   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -0.1998   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    0.6468    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -0.2263    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1423   -0.7334    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -0.7327    3.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   -0.0074    4.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    0.8283    4.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2736   -0.0217    5.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    1.3239    3.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1794    2.2541    4.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9412    1.3580    2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7792    2.1765    3.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0005    1.4710   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    2.5027    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3176    1.4694   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8024   -2.9448    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3294   -3.1330   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0431   -3.2009    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -0.6218    3.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867    1.1347    4.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    1.5353    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -1.5092    3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -2.0046    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -2.4421    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -0.8219   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -0.1493    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    1.2877   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    2.1034    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    2.6732   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    2.8461   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    2.3426   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.4091   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.6722   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -0.9254   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.3867   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.1916   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.6289   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    1.5751   -4.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.2127   -5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    1.2763   -3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -2.1153   -2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.8364   -4.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -3.1952   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -1.8668   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.8293   -5.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100   -1.1706   -5.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    0.5255   -4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -0.3003   -5.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -0.8933   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    0.5908   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -0.7653   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -2.2421   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8864   -1.4754   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657    1.5068   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275    1.1548    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.1066    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -0.8896    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1389    0.7878    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329   -0.0603    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -1.7656    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -1.3385    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    1.5327    3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784    1.4701    5.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516    0.2148    4.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280   -0.5680    4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752   -0.6109    6.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    0.9804    5.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9956    3.0016    4.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9844    1.8033    5.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2874    2.8469    4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
  9 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42  3  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 47  1  0
  6 48  1  0
  6 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END

Structure #1
  Mrv0541 02241207352D          

 43 43  0  0  0  0            999 V2000
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    1.4289    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  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   -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
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 18 12  1  4  0  0  0
 12 19  1  0  0  0  0
 20 13  1  4  0  0  0
 13 21  1  0  0  0  0
 22 14  1  4  0  0  0
 14 23  1  0  0  0  0
 24 15  1  4  0  0  0
 15 25  1  0  0  0  0
 16 28  2  0  0  0  0
 17 29  1  0  0  0  0
 18 29  2  0  0  0  0
 19 30  1  0  0  0  0
 20 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 31  2  0  0  0  0
 23 32  1  0  0  0  0
 24 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  4  0  0  0
 26 33  2  0  0  0  0
 27 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  2  0  0  0  0
 37 39  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036062

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3

> <INCHI_KEY>
GXNFPEOUKFOTKY-UHFFFAOYSA-N

> <FORMULA>
C39H58O4

> <MOLECULAR_WEIGHT>
590.8754

> <EXACT_MASS>
590.433510344

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.45267887010665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
10.517271190999999

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
191.3948

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036062
     RDKit          3D
Ubiquinone 6
101101  0  0  0  0  0  0  0  0999 V2000
  -11.9438    1.5501    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6565    0.5070    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3630    0.4546    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5050   -0.4319    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8560   -1.3152    0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0131   -2.7039    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -0.4593    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3460   -1.3155    1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235    0.4470    2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041    0.3532    3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638    0.5579    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -0.3278    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -1.6297    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.0476    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    1.2778   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.6431   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.1040   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    1.9784   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.1791   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.1572   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.5299   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -0.0773   -3.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    0.7659   -4.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -1.5269   -3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -2.0561   -3.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -1.5708   -4.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -0.8893   -3.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -0.4554   -5.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.5128   -2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396   -1.1132   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884   -0.9036   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -0.1998   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    0.6468    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -0.2263    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1423   -0.7334    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -0.7327    3.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   -0.0074    4.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    0.8283    4.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2736   -0.0217    5.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    1.3239    3.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1794    2.2541    4.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9412    1.3580    2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7792    2.1765    3.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0005    1.4710   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    2.5027    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3176    1.4694   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8024   -2.9448    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3294   -3.1330   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0431   -3.2009    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -0.6218    3.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867    1.1347    4.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    1.5353    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -1.5092    3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -2.0046    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -2.4421    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -0.8219   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -0.1493    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    1.2877   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    2.1034    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    2.6732   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    2.8461   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    2.3426   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.4091   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.6722   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -0.9254   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.3867   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.1916   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.6289   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    1.5751   -4.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.2127   -5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    1.2763   -3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -2.1153   -2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.8364   -4.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -3.1952   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -1.8668   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.8293   -5.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100   -1.1706   -5.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    0.5255   -4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -0.3003   -5.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -0.8933   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    0.5908   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -0.7653   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -2.2421   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8864   -1.4754   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657    1.5068   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275    1.1548    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.1066    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -0.8896    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1389    0.7878    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329   -0.0603    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -1.7656    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -1.3385    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    1.5327    3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784    1.4701    5.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516    0.2148    4.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280   -0.5680    4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752   -0.6109    6.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    0.9804    5.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9844    1.8033    5.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2874    2.8469    4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
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 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   42                                                            
CONECT   10   43                                                            
CONECT   11   16   17                                                       
CONECT   12   18   19                                                       
CONECT   13   20   21                                                       
CONECT   14   22   23                                                       
CONECT   15   24   25                                                       
CONECT   16   11   28                                                       
CONECT   17   11   29                                                       
CONECT   18   12   29                                                       
CONECT   19   12   30                                                       
CONECT   20   13   30                                                       
CONECT   21   13   31                                                       
CONECT   22   14   31                                                       
CONECT   23   14   32                                                       
CONECT   24   15   32                                                       
CONECT   25   15   33                                                       
CONECT   26   27   33                                                       
CONECT   27   26   35                                                       
CONECT   28    1    2   16                                                  
CONECT   29    3   17   18                                                  
CONECT   30    4   19   20                                                  
CONECT   31    5   21   22                                                  
CONECT   32    6   23   24                                                  
CONECT   33    7   25   26                                                  
CONECT   34    8   35   36                                                  
CONECT   35   27   34   37                                                  
CONECT   36   34   38   40                                                  
CONECT   37   35   39   41                                                  
CONECT   38   36   39   42                                                  
CONECT   39   37   38   43                                                  
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42    9   38                                                       
CONECT   43   10   39                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

COMPND    HMDB0036062
HETATM    1  C1  UNL     1     -11.944   1.550   0.242  1.00  0.00           C  
HETATM    2  O1  UNL     1     -11.656   0.507   1.179  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.363   0.455   1.669  1.00  0.00           C  
HETATM    4  C3  UNL     1      -9.505  -0.432   1.162  1.00  0.00           C  
HETATM    5  O2  UNL     1      -9.856  -1.315   0.153  1.00  0.00           O  
HETATM    6  C4  UNL     1     -10.013  -2.704   0.328  1.00  0.00           C  
HETATM    7  C5  UNL     1      -8.145  -0.459   1.704  1.00  0.00           C  
HETATM    8  O3  UNL     1      -7.346  -1.315   1.202  1.00  0.00           O  
HETATM    9  C6  UNL     1      -7.724   0.447   2.764  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.304   0.353   3.243  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.364   0.558   2.095  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.485  -0.328   1.710  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.327  -1.630   2.375  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.589  -0.048   0.517  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.872   1.278  -0.065  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.072   1.643  -1.211  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.107   1.104  -1.899  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.607   1.978  -3.076  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.435  -0.179  -1.795  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.052  -0.157  -1.502  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.890   0.530  -2.459  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.718  -0.077  -3.285  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.535   0.766  -4.233  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.853  -1.527  -3.317  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.258  -2.056  -3.028  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.168  -1.571  -4.058  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.266  -0.889  -3.918  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.101  -0.455  -5.093  1.00  0.00           C  
HETATM   29  C26 UNL     1       5.791  -0.513  -2.554  1.00  0.00           C  
HETATM   30  C27 UNL     1       7.140  -1.113  -2.382  1.00  0.00           C  
HETATM   31  C28 UNL     1       7.888  -0.904  -1.161  1.00  0.00           C  
HETATM   32  C29 UNL     1       7.682  -0.200  -0.080  1.00  0.00           C  
HETATM   33  C30 UNL     1       6.503   0.647   0.182  1.00  0.00           C  
HETATM   34  C31 UNL     1       8.721  -0.226   1.030  1.00  0.00           C  
HETATM   35  C32 UNL     1       8.142  -0.733   2.323  1.00  0.00           C  
HETATM   36  C33 UNL     1       9.244  -0.733   3.326  1.00  0.00           C  
HETATM   37  C34 UNL     1       9.155  -0.007   4.430  1.00  0.00           C  
HETATM   38  C35 UNL     1       7.957   0.828   4.706  1.00  0.00           C  
HETATM   39  C36 UNL     1      10.274  -0.022   5.429  1.00  0.00           C  
HETATM   40  C37 UNL     1      -8.572   1.324   3.265  1.00  0.00           C  
HETATM   41  C38 UNL     1      -8.179   2.254   4.336  1.00  0.00           C  
HETATM   42  C39 UNL     1      -9.941   1.358   2.727  1.00  0.00           C  
HETATM   43  O4  UNL     1     -10.779   2.177   3.177  1.00  0.00           O  
HETATM   44  H1  UNL     1     -13.000   1.471  -0.067  1.00  0.00           H  
HETATM   45  H2  UNL     1     -11.749   2.503   0.814  1.00  0.00           H  
HETATM   46  H3  UNL     1     -11.318   1.469  -0.666  1.00  0.00           H  
HETATM   47  H4  UNL     1     -10.802  -2.945   1.071  1.00  0.00           H  
HETATM   48  H5  UNL     1     -10.329  -3.133  -0.644  1.00  0.00           H  
HETATM   49  H6  UNL     1      -9.043  -3.201   0.584  1.00  0.00           H  
HETATM   50  H7  UNL     1      -6.212  -0.622   3.725  1.00  0.00           H  
HETATM   51  H8  UNL     1      -6.187   1.135   4.021  1.00  0.00           H  
HETATM   52  H9  UNL     1      -5.484   1.535   1.604  1.00  0.00           H  
HETATM   53  H10 UNL     1      -4.407  -1.509   3.475  1.00  0.00           H  
HETATM   54  H11 UNL     1      -3.273  -2.005   2.207  1.00  0.00           H  
HETATM   55  H12 UNL     1      -4.963  -2.442   1.966  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.906  -0.822  -0.217  1.00  0.00           H  
HETATM   57  H14 UNL     1      -2.580  -0.149   0.910  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.981   1.288  -0.335  1.00  0.00           H  
HETATM   59  H16 UNL     1      -3.735   2.103   0.704  1.00  0.00           H  
HETATM   60  H17 UNL     1      -3.370   2.673  -1.616  1.00  0.00           H  
HETATM   61  H18 UNL     1      -1.087   2.846  -2.667  1.00  0.00           H  
HETATM   62  H19 UNL     1      -2.536   2.343  -3.612  1.00  0.00           H  
HETATM   63  H20 UNL     1      -1.052   1.409  -3.795  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.572  -0.672  -2.825  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.862  -0.925  -1.119  1.00  0.00           H  
HETATM   66  H23 UNL     1       0.126   0.387  -0.498  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.345  -1.192  -1.226  1.00  0.00           H  
HETATM   68  H25 UNL     1       0.869   1.629  -2.496  1.00  0.00           H  
HETATM   69  H26 UNL     1       1.812   1.575  -4.556  1.00  0.00           H  
HETATM   70  H27 UNL     1       2.756   0.213  -5.141  1.00  0.00           H  
HETATM   71  H28 UNL     1       3.368   1.276  -3.750  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.184  -2.115  -2.697  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.575  -1.836  -4.384  1.00  0.00           H  
HETATM   74  H31 UNL     1       3.226  -3.195  -3.105  1.00  0.00           H  
HETATM   75  H32 UNL     1       3.504  -1.867  -1.990  1.00  0.00           H  
HETATM   76  H33 UNL     1       3.890  -1.829  -5.111  1.00  0.00           H  
HETATM   77  H34 UNL     1       6.910  -1.171  -5.305  1.00  0.00           H  
HETATM   78  H35 UNL     1       6.565   0.525  -4.869  1.00  0.00           H  
HETATM   79  H36 UNL     1       5.450  -0.300  -5.992  1.00  0.00           H  
HETATM   80  H37 UNL     1       5.135  -0.893  -1.761  1.00  0.00           H  
HETATM   81  H38 UNL     1       5.865   0.591  -2.548  1.00  0.00           H  
HETATM   82  H39 UNL     1       7.746  -0.765  -3.288  1.00  0.00           H  
HETATM   83  H40 UNL     1       7.094  -2.242  -2.601  1.00  0.00           H  
HETATM   84  H41 UNL     1       8.886  -1.475  -1.107  1.00  0.00           H  
HETATM   85  H42 UNL     1       6.466   1.507  -0.546  1.00  0.00           H  
HETATM   86  H43 UNL     1       6.628   1.155   1.197  1.00  0.00           H  
HETATM   87  H44 UNL     1       5.555   0.107   0.285  1.00  0.00           H  
HETATM   88  H45 UNL     1       9.553  -0.890   0.731  1.00  0.00           H  
HETATM   89  H46 UNL     1       9.139   0.788   1.140  1.00  0.00           H  
HETATM   90  H47 UNL     1       7.333  -0.060   2.678  1.00  0.00           H  
HETATM   91  H48 UNL     1       7.765  -1.766   2.234  1.00  0.00           H  
HETATM   92  H49 UNL     1      10.151  -1.339   3.161  1.00  0.00           H  
HETATM   93  H50 UNL     1       7.782   1.533   3.864  1.00  0.00           H  
HETATM   94  H51 UNL     1       8.178   1.470   5.595  1.00  0.00           H  
HETATM   95  H52 UNL     1       7.052   0.215   4.925  1.00  0.00           H  
HETATM   96  H53 UNL     1      11.128  -0.568   4.970  1.00  0.00           H  
HETATM   97  H54 UNL     1       9.975  -0.611   6.345  1.00  0.00           H  
HETATM   98  H55 UNL     1      10.555   0.980   5.779  1.00  0.00           H  
HETATM   99  H56 UNL     1      -8.996   3.002   4.478  1.00  0.00           H  
HETATM  100  H57 UNL     1      -7.984   1.803   5.310  1.00  0.00           H  
HETATM  101  H58 UNL     1      -7.287   2.847   4.039  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5    7
CONECT    5    6
CONECT    6   47   48   49
CONECT    7    8    8    9
CONECT    9   10   40   40
CONECT   10   11   50   51
CONECT   11   12   12   52
CONECT   12   13   14
CONECT   13   53   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   23   69   70   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   27   76
CONECT   27   28   29
CONECT   28   77   78   79
CONECT   29   30   80   81
CONECT   30   31   82   83
CONECT   31   32   32   84
CONECT   32   33   34
CONECT   33   85   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   37   92
CONECT   37   38   39
CONECT   38   93   94   95
CONECT   39   96   97   98
CONECT   40   41   42
CONECT   41   99  100  101
CONECT   42   43   43
END

HMDB0036062
     RDKit          3D
Ubiquinone 6
101101  0  0  0  0  0  0  0  0999 V2000
  -11.9438    1.5501    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6565    0.5070    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3630    0.4546    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5050   -0.4319    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8560   -1.3152    0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0131   -2.7039    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -0.4593    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3460   -1.3155    1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235    0.4470    2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041    0.3532    3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638    0.5579    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -0.3278    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -1.6297    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.0476    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    1.2778   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.6431   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.1040   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    1.9784   -3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.1791   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.1572   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.5299   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -0.0773   -3.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    0.7659   -4.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -1.5269   -3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -2.0561   -3.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -1.5708   -4.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -0.8893   -3.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -0.4554   -5.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.5128   -2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396   -1.1132   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884   -0.9036   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -0.1998   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    0.6468    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -0.2263    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1423   -0.7334    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -0.7327    3.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   -0.0074    4.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    0.8283    4.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2736   -0.0217    5.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    1.3239    3.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1794    2.2541    4.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9412    1.3580    2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7792    2.1765    3.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0005    1.4710   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    2.5027    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3176    1.4694   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8024   -2.9448    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3294   -3.1330   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0431   -3.2009    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -0.6218    3.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867    1.1347    4.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    1.5353    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -1.5092    3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -2.0046    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -2.4421    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -0.8219   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -0.1493    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    1.2877   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    2.1034    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    2.6732   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    2.8461   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    2.3426   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.4091   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.6722   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -0.9254   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.3867   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.1916   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.6289   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    1.5751   -4.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.2127   -5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    1.2763   -3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -2.1153   -2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.8364   -4.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -3.1952   -3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -1.8668   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.8293   -5.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100   -1.1706   -5.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    0.5255   -4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -0.3003   -5.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -0.8933   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    0.5908   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460   -0.7653   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -2.2421   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8864   -1.4754   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657    1.5068   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275    1.1548    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.1066    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -0.8896    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1389    0.7878    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329   -0.0603    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -1.7656    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -1.3385    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    1.5327    3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784    1.4701    5.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516    0.2148    4.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280   -0.5680    4.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752   -0.6109    6.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    0.9804    5.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9956    3.0016    4.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9844    1.8033    5.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2874    2.8469    4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Coenzyme Q6	HMDB
Coenzyme QQ6	HMDB
Coenzyme-Q6	HMDB
CoQ-6	HMDB
CoQ6	HMDB
Ubiquinone 30	HMDB
Ubiquinone Q6	HMDB
Ubiquinone(6)	HMDB
UBIQUINONE-6	HMDB

Chemical Formula

C₃₉H₅₈O₄

Average Molecular Weight

590.8754

Monoisotopic Molecular Weight

590.433510344

IUPAC Name

2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

1065-31-2

SMILES

COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O

InChI Identifier

InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3

InChI Key

GXNFPEOUKFOTKY-UHFFFAOYSA-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

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a ubiquinone (UBIQUINONE-6 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036062)
Cell membrane (HMDB: HMDB0036062)

Biofluid or Excreta

Blood (HMDB: HMDB0036062)

Cellular substructure

Extracellular (HMDB: HMDB0036062)
Membrane (HMDB: HMDB0036062)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036062)

Source

Endogenous

Endogenous (HMDB: HMDB0036062)

Animal

Animal (HMDB: HMDB0036062)

Exogenous

Food

Food (HMDB: HMDB0036062)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036062)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036062)

Biochemical pathway

ubiquinone biosynthesis (HMDB: HMDB0036062)

Metabolic pathway

Ubiquinone Biosynthesis (PathBank: SMP0000065)
TCA Cycle (Ubiquinol-6) (PathBank: SMP0001022)
Methylglyoxal Degradation I (PathBank: SMP0002125)
Ubiquinone Biosynthesis (PathBank: SMP0002372)

Cellular process

Cell signaling (HMDB: HMDB0036062)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036062)

Nutrient

Nutrient (HMDB: HMDB0036062)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036062)

Emulsifier (HMDB: HMDB0036062)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	19 - 20 °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	0.00032 g/L	ALOGPS
logP	8.41	ALOGPS
logP	10.52	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	191.39 m³·mol⁻¹	ChemAxon
Polarizability	73.45 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
DarkChem	[M+H]+	243.334	31661259
DarkChem	[M-H]-	235.972	31661259
DeepCCS	[M+H]+	242.139	30932474
DeepCCS	[M-H]-	239.743	30932474
DeepCCS	[M-2H]-	272.626	30932474
DeepCCS	[M+Na]+	248.052	30932474
AllCCS	[M+H]+	252.6	32859911
AllCCS	[M+H-H2O]+	251.2	32859911
AllCCS	[M+NH4]+	253.8	32859911
AllCCS	[M+Na]+	254.2	32859911
AllCCS	[M-H]-	235.5	32859911
AllCCS	[M+Na-2H]-	240.1	32859911
AllCCS	[M+HCOO]-	245.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ubiquinone 6	COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O	5014.6	Standard polar	33892256
Ubiquinone 6	COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O	3676.2	Standard non polar	33892256
Ubiquinone 6	COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O	4146.9	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 - Ubiquinone 6 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fi9-2268490000-d4a46fb7bbfe567b3bc9	2017-09-01	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 - Ubiquinone 6 10V, Positive-QTOF	splash10-0007-0112190000-0e3f9b8afdf1ec72101d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 20V, Positive-QTOF	splash10-002b-0649330000-25374eb6b7e2528209f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 40V, Positive-QTOF	splash10-00kb-2125910000-2353dc21b36ad0226438	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 10V, Negative-QTOF	splash10-000i-0000090000-888a7e1c1887cd6289a7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 20V, Negative-QTOF	splash10-000i-0000090000-cdb5f8e03d488aabf72f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 40V, Negative-QTOF	splash10-0079-9100580000-0ddcd7334398c6806be9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 10V, Positive-QTOF	splash10-0007-0212190000-d6790c276a238e59aeca	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 20V, Positive-QTOF	splash10-002b-0649330000-25374eb6b7e2528209f9	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 40V, Positive-QTOF	splash10-00mk-2125910000-fd96f37265811c6c3531	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 10V, Negative-QTOF	splash10-000i-0000090000-1e48e9465d0a2b5e046c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 20V, Negative-QTOF	splash10-000i-0100090000-308b58d9d2d89e2a0150	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 40V, Negative-QTOF	splash10-0079-8100590000-fa8ea854e31b895398f6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 10V, Positive-QTOF	splash10-000e-4619380000-15b4ea76379fc8709a54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 20V, Positive-QTOF	splash10-0002-4915010000-9f9f91ee19707f8366d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 40V, Positive-QTOF	splash10-000y-8924000000-472232f8797340057410	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 10V, Negative-QTOF	splash10-000i-0000090000-652b47e044f4b53fb940	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 20V, Negative-QTOF	splash10-07br-0611090000-96454b02ed13c80d5269	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone 6 40V, Negative-QTOF	splash10-003r-1694370000-5e9b03bff5e8c4cb6b63	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Ubiquinone Biosynthesis

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

5283544

PDB ID

Not Available

ChEBI ID

52971

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.

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

2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone + S-Adenosylmethionine → Ubiquinone 6 + S-Adenosylhomocysteine	details

Showing metabocard for Ubiquinone 6 (HMDB0036062)

MOL for HMDB0036062 (Ubiquinone 6)

3D MOL for HMDB0036062 (Ubiquinone 6)

3D SDF for HMDB0036062 (Ubiquinone 6)

3D-SDF for HMDB0036062 (Ubiquinone 6)

PDB for HMDB0036062 (Ubiquinone 6)

3D PDB for HMDB0036062 (Ubiquinone 6)

SMILES for HMDB0036062 (Ubiquinone 6)

INCHI for HMDB0036062 (Ubiquinone 6)

Structure for HMDB0036062 (Ubiquinone 6)

3D Structure for HMDB0036062 (Ubiquinone 6)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions