MiMeDB: Showing metabocard for Ubiquinone-9 (MMDBc0030392)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:06:33 UTC

Update Date

2024-04-30 19:46:30 UTC

Metabolite ID

MMDBc0030392

Metabolite Identification

Common Name

Ubiquinone-9

Description

Ubiquinone-9 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-9 has 9 isoprene units. Normally in E. coli the active form of Ubiquinone has 8 isoprene units (Ubiquinone-8) and in humans it normally has 10. Ubiquinone-9 is an extended version of Ubiquinone 8 that arises from conjugation by an extended prenyl tail via 4-hydroxybenzoate polyprenyltransferase. Ubiquionone 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


  Mrv1652304202020022D          

 58 58  0  0  0  0            999 V2000
   10.4363  -27.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -28.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363  -25.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -27.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5810  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1521  -18.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100  -13.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5810  -14.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1521  -17.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100  -12.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -20.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4390  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -19.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8666  -16.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2956  -13.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377  -18.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4390   -9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7244  -11.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086  -21.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2956  -14.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8666  -16.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -22.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7244  -12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377  -19.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -23.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8678   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1535   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1535   -9.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086  -21.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8678   -7.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -23.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1521  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5810  -13.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -18.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -24.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5824   -7.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -24.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5824   -6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -20.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2968   -5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -25.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4390   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -23.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2968   -5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -26.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1508  -26.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8678   -5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -26.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1508  -26.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -27.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0113   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -25.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0113   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2968   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7258   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363  -28.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -28.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 57  1  0  0  0  0
  2 51  1  0  0  0  0
  2 58  1  0  0  0  0
  3 47  2  0  0  0  0
  4 49  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 21  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 24  2  0  0  0  0
 16 34  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 29  2  0  0  0  0
 19 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  2  0  0  0  0
 31 44  1  0  0  0  0
 35 38  1  0  0  0  0
 35 42  1  0  0  0  0
 37 39  2  0  0  0  0
 39 41  1  0  0  0  0
 39 48  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  2  0  0  0  0
 42 47  1  0  0  0  0
 45 52  1  0  0  0  0
 46 49  1  0  0  0  0
 46 53  1  0  0  0  0
 47 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  2  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END

HMDB0006707
     RDKit          3D
Coenzyme Q9
140140  0  0  0  0  0  0  0  0999 V2000
  -16.2933    3.3316   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1519    1.9887   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0664    1.2501   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2760    0.6565    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5326    0.7720    1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1684    2.0072    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1290   -0.1233   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3889   -0.6804    0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8070   -0.2844   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6316   -1.0634   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3570   -0.5825   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5463   -1.3645   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8705   -2.7896   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2906   -0.8095   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3564   -1.0153    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621   -0.4963    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281   -1.3233    2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940   -2.7882    2.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -0.8593    3.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -1.3798    2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -0.8406    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -1.6202    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -3.1006    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948   -1.0907   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    0.4079   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    0.8814   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    1.8530   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    2.3924   -2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    2.3587   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    1.6255    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    2.1262    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    1.3069    1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -0.0814    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.7574    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507    1.8331    1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    0.6140    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -0.1455    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781    0.2650    2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744   -1.3410    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -1.3057    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9257   -1.4129    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8240   -2.4060    1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058   -3.3122   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753   -2.6452    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2654   -2.4410    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4981   -1.0547    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8790   -0.6699   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1035   -1.6655   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0832    0.8093   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5352    0.9767   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8681    2.3966   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3085    2.8050   -2.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6284    4.2723   -2.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5155    1.9307   -3.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6080    0.3160   -2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3450    0.1987   -4.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7622    1.1019   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5048    1.6601   -3.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3541    3.4269   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3799    3.9063   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1541    3.7970   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7062    2.8705    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0988    2.1621    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3658    1.8750    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7567   -2.1260   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5209   -0.9276   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0728    0.4636   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1400   -3.3481   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7664   -2.8501   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0370   -3.3265   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2068    0.2545   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3952   -1.3088   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5551   -2.0703    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2494   -0.4592    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415    0.5619    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291   -3.1519    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937   -3.3574    2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6599   -2.8857    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -1.2530    4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    0.2377    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -2.4650    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.8696    3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    0.2343    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -3.3370    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -3.5765   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -3.5484    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -1.4993   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -1.4498   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    0.8456   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    0.7658   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.4691    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.7227   -3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.3211   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    2.7567   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    2.3453   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    3.4441   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    0.5223    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    1.7902    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    3.1317    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.5682    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.6496    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.2063    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    2.8041    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    1.1619    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    2.2520    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    2.6520    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.3144    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819    0.9737    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433   -0.6211    3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110    0.7097    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -2.2233    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.4149   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0049   -2.0314   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -0.2971   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499   -0.7746    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8601   -2.7478   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5158   -4.0558   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7445   -3.8708   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -3.7026    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495   -2.0231    2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4461   -3.1476    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9618   -2.7754    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3460   -0.2550    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1986   -2.2679   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9027   -2.3992   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3931   -1.1538   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8084    1.3907    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3795    1.0753   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6759    0.4169   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1621    0.5996    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7471    3.1407   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7188    4.3261   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3592    4.8358   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0249    4.7007   -3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2808    1.1402   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5547    1.4004   -3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8242    2.5260   -4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3856    0.7068   -4.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1872    0.6572   -4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3028   -0.8951   -4.3410 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
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  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
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 15 16  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
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 29 30  1  0
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 40 41  1  0
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 50 51  1  0
 51 52  2  3
 52 53  1  0
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  9 55  2  0
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 57 58  2  0
 57  3  1  0
  1 59  1  0
  1 60  1  0
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 38110  1  0
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 39112  1  0
 40113  1  0
 40114  1  0
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 43116  1  0
 43117  1  0
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 44119  1  0
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 50129  1  0
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 51131  1  0
 53132  1  0
 53133  1  0
 53134  1  0
 54135  1  0
 54136  1  0
 54137  1  0
 56138  1  0
 56139  1  0
 56140  1  0
M  END


  Mrv1652304202020022D          

 58 58  0  0  0  0            999 V2000
   10.4363  -27.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -28.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363  -25.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -27.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5810  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1521  -18.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100  -13.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5810  -14.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1521  -17.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100  -12.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -20.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4390  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -19.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8666  -16.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2956  -13.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377  -18.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4390   -9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7244  -11.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086  -21.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2956  -14.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8666  -16.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -22.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7244  -12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377  -19.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -23.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8678   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1535   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1535   -9.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086  -21.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8678   -7.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -23.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1521  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5810  -13.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -18.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -24.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5824   -7.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -24.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5824   -6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -20.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2968   -5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -25.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4390   -8.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -23.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2968   -5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -26.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1508  -26.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8678   -5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -26.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1508  -26.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653  -27.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0113   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942  -25.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0113   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2968   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7258   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363  -28.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798  -28.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 57  1  0  0  0  0
  2 51  1  0  0  0  0
  2 58  1  0  0  0  0
  3 47  2  0  0  0  0
  4 49  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 21  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 24  2  0  0  0  0
 16 34  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 29  2  0  0  0  0
 19 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  2  0  0  0  0
 31 44  1  0  0  0  0
 35 38  1  0  0  0  0
 35 42  1  0  0  0  0
 37 39  2  0  0  0  0
 39 41  1  0  0  0  0
 39 48  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  2  0  0  0  0
 42 47  1  0  0  0  0
 45 52  1  0  0  0  0
 46 49  1  0  0  0  0
 46 53  1  0  0  0  0
 47 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  2  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030392

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+

> <INCHI_KEY>
UUGXJSBPSRROMU-WJNLUYJISA-N

> <FORMULA>
C54H82O4

> <MOLECULAR_WEIGHT>
795.2265

> <EXACT_MASS>
794.621311112

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
103.03470876922543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-6-[(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>
9.73

> <JCHEM_LOGP>
15.496414016000001

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
262.80260000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone 9

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006707
     RDKit          3D
Coenzyme Q9
140140  0  0  0  0  0  0  0  0999 V2000
  -16.2933    3.3316   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1519    1.9887   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0664    1.2501   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2760    0.6565    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5326    0.7720    1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1684    2.0072    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1290   -0.1233   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3889   -0.6804    0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8070   -0.2844   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6316   -1.0634   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3570   -0.5825   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5463   -1.3645   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8705   -2.7896   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2906   -0.8095   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3564   -1.0153    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621   -0.4963    1.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3281   -1.3233    2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940   -2.7882    2.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468   -0.8593    3.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -1.3798    2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
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HETATM   43  C   UNK     0      38.153 -15.529   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.149 -43.249   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      43.487  -9.369   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.482 -48.639   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.815 -48.639   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.820 -10.908   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.482 -50.179   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.815 -50.179   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.149 -50.949   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      44.821  -8.599   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.816 -47.869   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      44.821  -7.059   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      43.487  -6.289   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      46.155  -6.289   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.481 -52.489   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.482 -53.259   0.000  0.00  0.00           C+0
CONECT    1   50   57                                                       
CONECT    2   51   58                                                       
CONECT    3   47                                                            
CONECT    4   49                                                            
CONECT    5    8   14                                                       
CONECT    6    9   16                                                       
CONECT    7   10   15                                                       
CONECT    8    5   20                                                       
CONECT    9    6   21                                                       
CONECT   10    7   23                                                       
CONECT   11   13   19                                                       
CONECT   12   17   18                                                       
CONECT   13   11   24                                                       
CONECT   14    5   21   32                                                  
CONECT   15    7   20   33                                                  
CONECT   16    6   24   34                                                  
CONECT   17   12   28                                                       
CONECT   18   12   23   36                                                  
CONECT   19   11   29   40                                                  
CONECT   20    8   15                                                       
CONECT   21    9   14                                                       
CONECT   22   25   29                                                       
CONECT   23   10   18                                                       
CONECT   24   13   16                                                       
CONECT   25   22   31                                                       
CONECT   26   27   30                                                       
CONECT   27   26   28   43                                                  
CONECT   28   17   27                                                       
CONECT   29   19   22                                                       
CONECT   30   26   37                                                       
CONECT   31   25   38   44                                                  
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   38   42                                                       
CONECT   36   18                                                            
CONECT   37   30   39                                                       
CONECT   38   31   35                                                       
CONECT   39   37   41   48                                                  
CONECT   40   19                                                            
CONECT   41   39   45                                                       
CONECT   42   35   46   47                                                  
CONECT   43   27                                                            
CONECT   44   31                                                            
CONECT   45   41   52                                                       
CONECT   46   42   49   53                                                  
CONECT   47    3   42   50                                                  
CONECT   48   39                                                            
CONECT   49    4   46   51                                                  
CONECT   50    1   47   51                                                  
CONECT   51    2   49   50                                                  
CONECT   52   45   54                                                       
CONECT   53   46                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

COMPND    HMDB0006707
HETATM    1  C1  UNL     1     -16.293   3.332  -0.748  1.00  0.00           C  
HETATM    2  O1  UNL     1     -16.152   1.989  -0.385  1.00  0.00           O  
HETATM    3  C2  UNL     1     -15.066   1.250  -0.817  1.00  0.00           C  
HETATM    4  C3  UNL     1     -14.276   0.656   0.074  1.00  0.00           C  
HETATM    5  O2  UNL     1     -14.533   0.772   1.452  1.00  0.00           O  
HETATM    6  C4  UNL     1     -14.168   2.007   2.099  1.00  0.00           C  
HETATM    7  C5  UNL     1     -13.129  -0.123  -0.389  1.00  0.00           C  
HETATM    8  O3  UNL     1     -12.389  -0.680   0.495  1.00  0.00           O  
HETATM    9  C6  UNL     1     -12.807  -0.284  -1.793  1.00  0.00           C  
HETATM   10  C7  UNL     1     -11.632  -1.063  -2.248  1.00  0.00           C  
HETATM   11  C8  UNL     1     -10.357  -0.582  -1.678  1.00  0.00           C  
HETATM   12  C9  UNL     1      -9.546  -1.364  -0.999  1.00  0.00           C  
HETATM   13  C10 UNL     1      -9.870  -2.790  -0.764  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.291  -0.810  -0.445  1.00  0.00           C  
HETATM   15  C12 UNL     1      -8.356  -1.015   1.051  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.162  -0.496   1.770  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.328  -1.323   2.418  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.694  -2.788   2.355  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.147  -0.859   3.181  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.833  -1.380   2.651  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.731  -0.841   1.240  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.542  -1.620   0.210  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.431  -3.101   0.474  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.395  -1.091  -1.162  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.389   0.408  -1.165  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.164   0.881  -0.454  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.447   1.853  -1.034  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.902   2.392  -2.323  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.211   2.359  -0.376  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.084   1.626   0.913  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.285   2.126   1.609  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.322   1.307   1.778  1.00  0.00           C  
HETATM   33  C30 UNL     1       2.280  -0.081   1.276  1.00  0.00           C  
HETATM   34  C31 UNL     1       3.495   1.757   2.547  1.00  0.00           C  
HETATM   35  C32 UNL     1       4.751   1.833   1.748  1.00  0.00           C  
HETATM   36  C33 UNL     1       5.151   0.614   1.066  1.00  0.00           C  
HETATM   37  C34 UNL     1       6.169  -0.145   1.534  1.00  0.00           C  
HETATM   38  C35 UNL     1       6.878   0.265   2.761  1.00  0.00           C  
HETATM   39  C36 UNL     1       6.474  -1.341   0.724  1.00  0.00           C  
HETATM   40  C37 UNL     1       7.870  -1.306   0.187  1.00  0.00           C  
HETATM   41  C38 UNL     1       8.926  -1.413   1.188  1.00  0.00           C  
HETATM   42  C39 UNL     1       9.824  -2.406   1.007  1.00  0.00           C  
HETATM   43  C40 UNL     1       9.706  -3.312  -0.171  1.00  0.00           C  
HETATM   44  C41 UNL     1      10.875  -2.645   2.003  1.00  0.00           C  
HETATM   45  C42 UNL     1      12.265  -2.441   1.474  1.00  0.00           C  
HETATM   46  C43 UNL     1      12.498  -1.055   1.067  1.00  0.00           C  
HETATM   47  C44 UNL     1      12.879  -0.670  -0.135  1.00  0.00           C  
HETATM   48  C45 UNL     1      13.104  -1.665  -1.189  1.00  0.00           C  
HETATM   49  C46 UNL     1      13.083   0.809  -0.412  1.00  0.00           C  
HETATM   50  C47 UNL     1      14.535   0.977  -0.812  1.00  0.00           C  
HETATM   51  C48 UNL     1      14.868   2.397  -1.060  1.00  0.00           C  
HETATM   52  C49 UNL     1      15.308   2.805  -2.217  1.00  0.00           C  
HETATM   53  C50 UNL     1      15.628   4.272  -2.389  1.00  0.00           C  
HETATM   54  C51 UNL     1      15.516   1.931  -3.388  1.00  0.00           C  
HETATM   55  C52 UNL     1     -13.608   0.316  -2.672  1.00  0.00           C  
HETATM   56  C53 UNL     1     -13.345   0.199  -4.116  1.00  0.00           C  
HETATM   57  C54 UNL     1     -14.762   1.102  -2.218  1.00  0.00           C  
HETATM   58  O4  UNL     1     -15.505   1.660  -3.087  1.00  0.00           O  
HETATM   59  H1  UNL     1     -16.354   3.427  -1.854  1.00  0.00           H  
HETATM   60  H2  UNL     1     -15.380   3.906  -0.411  1.00  0.00           H  
HETATM   61  H3  UNL     1     -17.154   3.797  -0.219  1.00  0.00           H  
HETATM   62  H4  UNL     1     -14.706   2.871   1.650  1.00  0.00           H  
HETATM   63  H5  UNL     1     -13.099   2.162   1.958  1.00  0.00           H  
HETATM   64  H6  UNL     1     -14.366   1.875   3.171  1.00  0.00           H  
HETATM   65  H7  UNL     1     -11.757  -2.126  -1.975  1.00  0.00           H  
HETATM   66  H8  UNL     1     -11.521  -0.928  -3.366  1.00  0.00           H  
HETATM   67  H9  UNL     1     -10.073   0.464  -1.826  1.00  0.00           H  
HETATM   68  H10 UNL     1     -10.140  -3.348  -1.687  1.00  0.00           H  
HETATM   69  H11 UNL     1     -10.766  -2.850  -0.088  1.00  0.00           H  
HETATM   70  H12 UNL     1      -9.037  -3.326  -0.264  1.00  0.00           H  
HETATM   71  H13 UNL     1      -8.207   0.255  -0.708  1.00  0.00           H  
HETATM   72  H14 UNL     1      -7.395  -1.309  -0.891  1.00  0.00           H  
HETATM   73  H15 UNL     1      -8.555  -2.070   1.254  1.00  0.00           H  
HETATM   74  H16 UNL     1      -9.249  -0.459   1.411  1.00  0.00           H  
HETATM   75  H17 UNL     1      -6.941   0.562   1.784  1.00  0.00           H  
HETATM   76  H18 UNL     1      -6.729  -3.152   1.310  1.00  0.00           H  
HETATM   77  H19 UNL     1      -5.894  -3.357   2.859  1.00  0.00           H  
HETATM   78  H20 UNL     1      -7.660  -2.886   2.894  1.00  0.00           H  
HETATM   79  H21 UNL     1      -5.221  -1.253   4.237  1.00  0.00           H  
HETATM   80  H22 UNL     1      -5.138   0.238   3.190  1.00  0.00           H  
HETATM   81  H23 UNL     1      -3.800  -2.465   2.695  1.00  0.00           H  
HETATM   82  H24 UNL     1      -3.040  -0.870   3.231  1.00  0.00           H  
HETATM   83  H25 UNL     1      -3.871   0.234   1.158  1.00  0.00           H  
HETATM   84  H26 UNL     1      -2.676  -3.337   1.247  1.00  0.00           H  
HETATM   85  H27 UNL     1      -3.107  -3.576  -0.467  1.00  0.00           H  
HETATM   86  H28 UNL     1      -4.389  -3.548   0.757  1.00  0.00           H  
HETATM   87  H29 UNL     1      -4.259  -1.499  -1.740  1.00  0.00           H  
HETATM   88  H30 UNL     1      -2.438  -1.450  -1.610  1.00  0.00           H  
HETATM   89  H31 UNL     1      -4.266   0.846  -0.654  1.00  0.00           H  
HETATM   90  H32 UNL     1      -3.358   0.766  -2.242  1.00  0.00           H  
HETATM   91  H33 UNL     1      -1.824   0.469   0.477  1.00  0.00           H  
HETATM   92  H34 UNL     1      -1.798   1.723  -3.187  1.00  0.00           H  
HETATM   93  H35 UNL     1      -1.304   3.321  -2.541  1.00  0.00           H  
HETATM   94  H36 UNL     1      -2.966   2.757  -2.297  1.00  0.00           H  
HETATM   95  H37 UNL     1       0.670   2.345  -1.058  1.00  0.00           H  
HETATM   96  H38 UNL     1      -0.410   3.444  -0.188  1.00  0.00           H  
HETATM   97  H39 UNL     1       0.136   0.522   0.742  1.00  0.00           H  
HETATM   98  H40 UNL     1      -0.772   1.790   1.591  1.00  0.00           H  
HETATM   99  H41 UNL     1       1.363   3.132   1.994  1.00  0.00           H  
HETATM  100  H42 UNL     1       1.412  -0.568   1.832  1.00  0.00           H  
HETATM  101  H43 UNL     1       3.154  -0.650   1.633  1.00  0.00           H  
HETATM  102  H44 UNL     1       2.075  -0.206   0.223  1.00  0.00           H  
HETATM  103  H45 UNL     1       3.296   2.804   2.962  1.00  0.00           H  
HETATM  104  H46 UNL     1       3.635   1.162   3.482  1.00  0.00           H  
HETATM  105  H47 UNL     1       5.581   2.252   2.364  1.00  0.00           H  
HETATM  106  H48 UNL     1       4.615   2.652   0.946  1.00  0.00           H  
HETATM  107  H49 UNL     1       4.629   0.314   0.143  1.00  0.00           H  
HETATM  108  H50 UNL     1       7.682   0.974   2.639  1.00  0.00           H  
HETATM  109  H51 UNL     1       7.243  -0.621   3.352  1.00  0.00           H  
HETATM  110  H52 UNL     1       6.111   0.710   3.486  1.00  0.00           H  
HETATM  111  H53 UNL     1       6.317  -2.223   1.404  1.00  0.00           H  
HETATM  112  H54 UNL     1       5.792  -1.415  -0.154  1.00  0.00           H  
HETATM  113  H55 UNL     1       8.005  -2.031  -0.662  1.00  0.00           H  
HETATM  114  H56 UNL     1       7.956  -0.297  -0.357  1.00  0.00           H  
HETATM  115  H57 UNL     1       9.050  -0.775   2.014  1.00  0.00           H  
HETATM  116  H58 UNL     1       9.860  -2.748  -1.118  1.00  0.00           H  
HETATM  117  H59 UNL     1      10.516  -4.056  -0.118  1.00  0.00           H  
HETATM  118  H60 UNL     1       8.744  -3.871  -0.186  1.00  0.00           H  
HETATM  119  H61 UNL     1      10.807  -3.703   2.369  1.00  0.00           H  
HETATM  120  H62 UNL     1      10.749  -2.023   2.923  1.00  0.00           H  
HETATM  121  H63 UNL     1      12.446  -3.148   0.634  1.00  0.00           H  
HETATM  122  H64 UNL     1      12.962  -2.775   2.294  1.00  0.00           H  
HETATM  123  H65 UNL     1      12.346  -0.255   1.814  1.00  0.00           H  
HETATM  124  H66 UNL     1      12.199  -2.268  -1.402  1.00  0.00           H  
HETATM  125  H67 UNL     1      13.903  -2.399  -0.895  1.00  0.00           H  
HETATM  126  H68 UNL     1      13.393  -1.154  -2.149  1.00  0.00           H  
HETATM  127  H69 UNL     1      12.808   1.391   0.489  1.00  0.00           H  
HETATM  128  H70 UNL     1      12.380   1.075  -1.223  1.00  0.00           H  
HETATM  129  H71 UNL     1      14.676   0.417  -1.770  1.00  0.00           H  
HETATM  130  H72 UNL     1      15.162   0.600   0.007  1.00  0.00           H  
HETATM  131  H73 UNL     1      14.747   3.141  -0.253  1.00  0.00           H  
HETATM  132  H74 UNL     1      16.719   4.326  -2.553  1.00  0.00           H  
HETATM  133  H75 UNL     1      15.359   4.836  -1.450  1.00  0.00           H  
HETATM  134  H76 UNL     1      15.025   4.701  -3.201  1.00  0.00           H  
HETATM  135  H77 UNL     1      16.281   1.140  -3.160  1.00  0.00           H  
HETATM  136  H78 UNL     1      14.555   1.400  -3.633  1.00  0.00           H  
HETATM  137  H79 UNL     1      15.824   2.526  -4.264  1.00  0.00           H  
HETATM  138  H80 UNL     1     -12.386   0.707  -4.346  1.00  0.00           H  
HETATM  139  H81 UNL     1     -14.187   0.657  -4.693  1.00  0.00           H  
HETATM  140  H82 UNL     1     -13.303  -0.895  -4.341  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3
CONECT    3    4    4   57
CONECT    4    5    7
CONECT    5    6
CONECT    6   62   63   64
CONECT    7    8    8    9
CONECT    9   10   55   55
CONECT   10   11   65   66
CONECT   11   12   12   67
CONECT   12   13   14
CONECT   13   68   69   70
CONECT   14   15   71   72
CONECT   15   16   73   74
CONECT   16   17   17   75
CONECT   17   18   19
CONECT   18   76   77   78
CONECT   19   20   79   80
CONECT   20   21   81   82
CONECT   21   22   22   83
CONECT   22   23   24
CONECT   23   84   85   86
CONECT   24   25   87   88
CONECT   25   26   89   90
CONECT   26   27   27   91
CONECT   27   28   29
CONECT   28   92   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   32   99
CONECT   32   33   34
CONECT   33  100  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37   37  107
CONECT   37   38   39
CONECT   38  108  109  110
CONECT   39   40  111  112
CONECT   40   41  113  114
CONECT   41   42   42  115
CONECT   42   43   44
CONECT   43  116  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47   47  123
CONECT   47   48   49
CONECT   48  124  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52   52  131
CONECT   52   53   54
CONECT   53  132  133  134
CONECT   54  135  136  137
CONECT   55   56   57
CONECT   56  138  139  140
CONECT   57   58   58
END

HMDB0006707
     RDKit          3D
Coenzyme Q9
140140  0  0  0  0  0  0  0  0999 V2000
  -16.2933    3.3316   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1519    1.9887   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0664    1.2501   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2760    0.6565    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5326    0.7720    1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1684    2.0072    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1290   -0.1233   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3889   -0.6804    0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8070   -0.2844   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6316   -1.0634   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
(all-e)-2,3-Dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione	ChEBI
2,3-Dimethoxy-5-methyl-6-[(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]-1,4-benzoquinone	ChEBI
CoQ9	ChEBI
Ubiquinone-45	ChEBI
Coenzyme Q(9)	Kegg
2-Methyl-3-nonaprenyl-5,6-dimethoxy-1,4-benzoquinone	HMDB
Coenzyme Q(sub 9)	HMDB
CoQ(sub 9)	HMDB
Ubiquinone 45	HMDB
Ubiquinone 9	HMDB
Ubiquinone Q(sub 9)	HMDB
Ubiquinone Q9	HMDB
Ubiquinone-9	HMDB
Ubiquinone 9, (Z,Z,Z,Z,Z,e,e,e)-isomer	HMDB
Ubiquinone Q-9	HMDB
Coenzyme Q9	ChEBI

Molecular Formula

C₅₄H₈₂O₄

Average Mass

795.2265

Monoisotopic Mass

794.621311112

IUPAC Name

2,3-dimethoxy-5-methyl-6-[(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

ubiquinone 9

CAS Registry Number

303-97-9

SMILES

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

InChI Identifier

InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+

InChI Key

UUGXJSBPSRROMU-WJNLUYJISA-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
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:18160 )
ubiquinones (C01967 )
Ubiquinones (LMPR02010004 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00022 g/L	ALOGPS
logP	9.73	ALOGPS
logP	15.5	ChemAxon
logS	-6.6	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	28	ChemAxon
Refractivity	262.8 m³·mol⁻¹	ChemAxon
Polarizability	103.03 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fa9-1158552900-4f3dc0128a76697a2a4e	2017-11-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000900-7aa3a1a5ff0517166a97	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-0000000900-1342c828e876973cb2f5	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004r-7000004900-bf1232eeed3ebb97ee1b	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000900-1768935d8e311ff673e1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xv-0610000900-6e1fd7925efcf20e53c5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fur-0390102300-8608b28fba1f5c9da83e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0211120900-051e89b21cc72b5d10b0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0555391000-e9666df1236651919915	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uka-1223239000-50616c29a02e88a2d5e7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3503414900-4d1f01c84a8f7028f5a8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-3913702100-56bf9acac0d46a27238d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9423610000-2fd1ff903f6b1ecde410	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192083	Hexaprenyldihydroxybenzoate methyltransferase, mitochondrial	Unknown	Q9NZJ6	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	0.29	0.04			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299

External Links

HMDB ID

HMDB0006707

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280473

PDB ID

Not Available

ChEBI ID

18160

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Molyneux S, Lever M, Florkowski C, George P: Plasma total coenzyme Q9 (CoQ9) in the New Zealand population: reference interval and biological variation. Clin Chem. 2007 Apr;53(4):802-3. doi: 10.1373/clinchem.2006.083568. [PubMed:17405953 ]

Showing metabocard for Ubiquinone-9 (MMDBc0030392)

MOL for #<Metabolite:0x00007f46dd134978>

3D MOL for #<Metabolite:0x00007f46dd134978>

3D SDF for #<Metabolite:0x00007f46dd134978>

3D-SDF for #<Metabolite:0x00007f46dd134978>

PDB for #<Metabolite:0x00007f46dd134978>

3D PDB for #<Metabolite:0x00007f46dd134978>

SMILES for #<Metabolite:0x00007f46dd134978>

INCHI for #<Metabolite:0x00007f46dd134978>

Structure for #<Metabolite:0x00007f46dd134978>

3D Structure for #<Metabolite:0x00007f46dd134978>