MiMeDB: Showing metabocard for Ubiquinol-8 (MMDBc0029540)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:31:33 UTC

Update Date

2022-08-31 13:42:53 UTC

Metabolite ID

MMDBc0029540

Metabolite Identification

Common Name

Ubiquinol-8

Description

Ubiquinol-8 is a member of the chemical class known as Polyprenylbenzoquinols. They are reduced forms of polyprenylbenzoquinines (ubiquinones). These are compounds containing a polyisoprene chain attached to a quinol at the second ring position. Ubiquiol-1 has 8 isoprene units. Normally in E. coli the active form of Ubiquinol has 8 isoprene units (Ubiquinol-8) and in humans it normally has 10. Coenzyme Q(n) exists in three redox states, fully oxidized (ubiquinone), partially reduced (semiquinones or ubisemiquinones), and fully reduced (ubiquinols). The redox functions of ubiquinol in cellular energy production and antioxidant protection are based on the ability to exchange two electrons in a redox cycle between ubiquinol (reduced) and the ubiquinone (oxidized) form. Ubiquionols are important in cellular respiration. They are fat-soluble and therefore mobile in cellular membranes; they play 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


  Mrv1652305221920522D          

 60 60  0  0  0  0            999 V2000
  -10.7171   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 19  1  0  0  0  0
 35 34  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 20  2  0  0  0  0
 37  3  1  0  0  0  0
 37 21  1  0  0  0  0
 37 22  2  0  0  0  0
 38  4  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  2  0  0  0  0
 39  5  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  2  0  0  0  0
 40  6  1  0  0  0  0
 40 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41  7  1  0  0  0  0
 41 29  1  0  0  0  0
 41 30  2  0  0  0  0
 42  8  1  0  0  0  0
 42 31  1  0  0  0  0
 42 32  2  0  0  0  0
 43  9  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44 10  1  0  0  0  0
 45 35  1  0  0  0  0
 45 44  2  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 11  1  0  0  0  0
 52 48  1  0  0  0  0
 53 12  1  0  0  0  0
 53 49  1  0  0  0  0
 54 22  1  0  0  0  0
 55 24  1  0  0  0  0
 56 26  1  0  0  0  0
 57 28  1  0  0  0  0
 58 30  1  0  0  0  0
 59 32  1  0  0  0  0
 60 34  1  0  0  0  0
M  END

HMDB0304523
     RDKit          3D
ubiquinol-8
131131  0  0  0  0  0  0  0  0999 V2000
  -14.7809   -2.3001   -3.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5753   -1.6449   -3.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9923   -0.9240   -2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4220   -1.5454   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4172   -2.9326   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2524   -3.6817   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7979   -0.8622   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3063   -1.4888    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1538    0.5643   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8791    1.3042    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4571    1.3750    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9180    0.9479    2.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8281    0.3383    3.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5003    1.0574    2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286    1.7189    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    1.8153    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    1.2898    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    0.5518    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    1.5034    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    0.2952    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.6561    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.9179    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -0.2070    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -1.8993    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -1.2121   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -0.5319   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    0.7908   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.4963   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    1.5858    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.9301    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.0906   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003    0.4572   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889    1.7094    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -0.3208   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172   -0.9261   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    0.0364   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    0.3599   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -0.3395   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294    1.3842   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993    0.8394    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4511    0.3005   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536    0.8546   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0188    2.0521    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6469    0.3379   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2389   -0.8969   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439   -2.0781   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2801   -2.3758   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8618   -1.5893    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8595   -3.8221    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7267    1.2136   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0613    2.6521   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0279    0.5385   -2.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2097    1.0049   -3.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6050   -1.6210   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6367   -3.0767   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1245   -2.7524   -4.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9005   -3.4308   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5333   -4.7550   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4810   -3.5563   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7137   -0.9709   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5497   -2.4095    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2440    2.3578    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5049    0.8457    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7993    1.8316    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2767    0.0704    4.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2224   -0.6278    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6145    1.0429    3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4498    1.6908    3.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0641    0.0881    3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0246    2.7778    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7549    1.2931    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923    2.3671    3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080    1.0238   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    0.4968   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657   -0.4795    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    2.1231    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    2.2125    3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.6627    3.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -0.2237    3.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -1.2127    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.4911    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -0.6461    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    0.8717    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -2.3822    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -2.6607    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -2.0067   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -0.5252   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -1.0894    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    1.1904   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    1.2972   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    2.5776   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    2.2735    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    2.3331   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    1.6961    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.2620    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -0.8103   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311    1.6491    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995    2.0962   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4774   -1.1681   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9833   -0.3237   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    2.2217   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6374    1.8363    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1968   -0.0378    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9780    1.5392    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 53131  1  0
M  END


  Mrv1652305221920522D          

 60 60  0  0  0  0            999 V2000
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 20 13  1  0  0  0  0
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 33 19  1  0  0  0  0
 35 34  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 20  2  0  0  0  0
 37  3  1  0  0  0  0
 37 21  1  0  0  0  0
 37 22  2  0  0  0  0
 38  4  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  2  0  0  0  0
 39  5  1  0  0  0  0
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 39 26  2  0  0  0  0
 40  6  1  0  0  0  0
 40 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41  7  1  0  0  0  0
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 41 30  2  0  0  0  0
 42  8  1  0  0  0  0
 42 31  1  0  0  0  0
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 43  9  1  0  0  0  0
 43 33  1  0  0  0  0
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 44 10  1  0  0  0  0
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 52 11  1  0  0  0  0
 52 48  1  0  0  0  0
 53 12  1  0  0  0  0
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 54 22  1  0  0  0  0
 55 24  1  0  0  0  0
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 57 28  1  0  0  0  0
 58 30  1  0  0  0  0
 59 32  1  0  0  0  0
 60 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029540

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)C(OC)=C(OC)C1O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H78O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,46-47,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+

> <INCHI_KEY>
FLVUMORHBJZINO-SGHXUWJISA-N

> <FORMULA>
C49H78O4

> <MOLECULAR_WEIGHT>
731.1412

> <EXACT_MASS>
730.590010984

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.43469894684065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-diol

> <ALOGPS_LOGP>
8.66

> <JCHEM_LOGP>
11.997590521666668

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.539306021000485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.907719204487105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5793373131061745

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
240.233

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reduced ubiquinone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304523
     RDKit          3D
ubiquinol-8
131131  0  0  0  0  0  0  0  0999 V2000
  -14.7809   -2.3001   -3.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5753   -1.6449   -3.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9923   -0.9240   -2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4172   -2.9326   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2524   -3.6817   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7979   -0.8622   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3063   -1.4888    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1538    0.5643   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8791    1.3042    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4571    1.3750    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8281    0.3383    3.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6286    1.7189    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1968    1.2898    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    0.5518    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    1.5034    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    0.2952    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.6561    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.9179    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -0.2070    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0     -20.005  39.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  39.270   0.000  0.00  0.00           C+0
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HETATM   57  H   UNK     0      -9.336  17.710   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.668  13.090   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.001   8.470   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.334   3.850   0.000  0.00  0.00           H+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   43                                                            
CONECT   10   44                                                            
CONECT   11   52                                                            
CONECT   12   53                                                            
CONECT   13   20   21                                                       
CONECT   14   22   23                                                       
CONECT   15   24   25                                                       
CONECT   16   26   27                                                       
CONECT   17   28   29                                                       
CONECT   18   30   31                                                       
CONECT   19   32   33                                                       
CONECT   20   13   36                                                       
CONECT   21   13   37                                                       
CONECT   22   14   37   54                                                  
CONECT   23   14   38                                                       
CONECT   24   15   38   55                                                  
CONECT   25   15   39                                                       
CONECT   26   16   39   56                                                  
CONECT   27   16   40                                                       
CONECT   28   17   40   57                                                  
CONECT   29   17   41                                                       
CONECT   30   18   41   58                                                  
CONECT   31   18   42                                                       
CONECT   32   19   42   59                                                  
CONECT   33   19   43                                                       
CONECT   34   35   43   60                                                  
CONECT   35   34   45                                                       
CONECT   36    1    2   20                                                  
CONECT   37    3   21   22                                                  
CONECT   38    4   23   24                                                  
CONECT   39    5   25   26                                                  
CONECT   40    6   27   28                                                  
CONECT   41    7   29   30                                                  
CONECT   42    8   31   32                                                  
CONECT   43    9   33   34                                                  
CONECT   44   10   45   46                                                  
CONECT   45   35   44   47                                                  
CONECT   46   44   48   50                                                  
CONECT   47   45   49   51                                                  
CONECT   48   46   49   52                                                  
CONECT   49   47   48   53                                                  
CONECT   50   46                                                            
CONECT   51   47                                                            
CONECT   52   11   48                                                       
CONECT   53   12   49                                                       
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
CONECT   60   34                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

COMPND    HMDB0304523
HETATM    1  C1  UNL     1     -14.781  -2.300  -3.242  1.00  0.00           C  
HETATM    2  O1  UNL     1     -13.575  -1.645  -3.506  1.00  0.00           O  
HETATM    3  C2  UNL     1     -12.992  -0.924  -2.446  1.00  0.00           C  
HETATM    4  C3  UNL     1     -12.422  -1.545  -1.438  1.00  0.00           C  
HETATM    5  O2  UNL     1     -12.417  -2.933  -1.460  1.00  0.00           O  
HETATM    6  C4  UNL     1     -11.252  -3.682  -1.775  1.00  0.00           C  
HETATM    7  C5  UNL     1     -11.798  -0.862  -0.303  1.00  0.00           C  
HETATM    8  O3  UNL     1     -12.306  -1.489   0.859  1.00  0.00           O  
HETATM    9  C6  UNL     1     -12.154   0.564  -0.206  1.00  0.00           C  
HETATM   10  C7  UNL     1     -11.879   1.304   1.046  1.00  0.00           C  
HETATM   11  C8  UNL     1     -10.457   1.375   1.404  1.00  0.00           C  
HETATM   12  C9  UNL     1      -9.918   0.948   2.540  1.00  0.00           C  
HETATM   13  C10 UNL     1     -10.828   0.338   3.548  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.500   1.057   2.899  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.629   1.719   1.848  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.262   1.815   2.376  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.197   1.290   1.796  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.348   0.552   0.535  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.861   1.503   2.411  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.146   0.295   2.862  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.799  -0.656   1.795  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.493  -0.918   1.520  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.473  -0.207   2.344  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.137  -1.899   0.467  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.423  -1.212  -0.658  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.809  -0.532  -0.195  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.902   0.791  -0.292  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.287   1.496  -0.884  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.038   1.586   0.129  1.00  0.00           C  
HETATM   30  C27 UNL     1       3.246   0.930   0.664  1.00  0.00           C  
HETATM   31  C28 UNL     1       4.023   0.091  -0.243  1.00  0.00           C  
HETATM   32  C29 UNL     1       5.300   0.457  -0.540  1.00  0.00           C  
HETATM   33  C30 UNL     1       5.789   1.709   0.102  1.00  0.00           C  
HETATM   34  C31 UNL     1       6.113  -0.321  -1.492  1.00  0.00           C  
HETATM   35  C32 UNL     1       7.317  -0.926  -0.862  1.00  0.00           C  
HETATM   36  C33 UNL     1       8.207   0.036  -0.253  1.00  0.00           C  
HETATM   37  C34 UNL     1       9.434   0.360  -0.734  1.00  0.00           C  
HETATM   38  C35 UNL     1       9.849  -0.340  -1.971  1.00  0.00           C  
HETATM   39  C36 UNL     1      10.229   1.384  -0.023  1.00  0.00           C  
HETATM   40  C37 UNL     1      11.499   0.839   0.514  1.00  0.00           C  
HETATM   41  C38 UNL     1      12.451   0.301  -0.452  1.00  0.00           C  
HETATM   42  C39 UNL     1      13.654   0.855  -0.613  1.00  0.00           C  
HETATM   43  C40 UNL     1      14.019   2.052   0.219  1.00  0.00           C  
HETATM   44  C41 UNL     1      14.647   0.338  -1.550  1.00  0.00           C  
HETATM   45  C42 UNL     1      14.239  -0.897  -2.263  1.00  0.00           C  
HETATM   46  C43 UNL     1      14.044  -2.078  -1.452  1.00  0.00           C  
HETATM   47  C44 UNL     1      14.280  -2.376  -0.209  1.00  0.00           C  
HETATM   48  C45 UNL     1      14.862  -1.589   0.882  1.00  0.00           C  
HETATM   49  C46 UNL     1      13.859  -3.822   0.169  1.00  0.00           C  
HETATM   50  C47 UNL     1     -12.727   1.214  -1.217  1.00  0.00           C  
HETATM   51  C48 UNL     1     -13.061   2.652  -1.055  1.00  0.00           C  
HETATM   52  C49 UNL     1     -13.028   0.539  -2.480  1.00  0.00           C  
HETATM   53  O4  UNL     1     -12.210   1.005  -3.509  1.00  0.00           O  
HETATM   54  H1  UNL     1     -15.605  -1.621  -2.924  1.00  0.00           H  
HETATM   55  H2  UNL     1     -14.637  -3.077  -2.483  1.00  0.00           H  
HETATM   56  H3  UNL     1     -15.125  -2.752  -4.220  1.00  0.00           H  
HETATM   57  H4  UNL     1     -10.900  -3.431  -2.796  1.00  0.00           H  
HETATM   58  H5  UNL     1     -11.533  -4.755  -1.791  1.00  0.00           H  
HETATM   59  H6  UNL     1     -10.481  -3.556  -0.999  1.00  0.00           H  
HETATM   60  H7  UNL     1     -10.714  -0.971  -0.261  1.00  0.00           H  
HETATM   61  H8  UNL     1     -12.550  -2.409   0.652  1.00  0.00           H  
HETATM   62  H9  UNL     1     -12.244   2.358   0.963  1.00  0.00           H  
HETATM   63  H10 UNL     1     -12.505   0.846   1.844  1.00  0.00           H  
HETATM   64  H11 UNL     1      -9.799   1.832   0.638  1.00  0.00           H  
HETATM   65  H12 UNL     1     -10.277   0.070   4.498  1.00  0.00           H  
HETATM   66  H13 UNL     1     -11.222  -0.628   3.189  1.00  0.00           H  
HETATM   67  H14 UNL     1     -11.615   1.043   3.887  1.00  0.00           H  
HETATM   68  H15 UNL     1      -8.450   1.691   3.838  1.00  0.00           H  
HETATM   69  H16 UNL     1      -8.064   0.088   3.178  1.00  0.00           H  
HETATM   70  H17 UNL     1      -8.025   2.778   1.760  1.00  0.00           H  
HETATM   71  H18 UNL     1      -7.755   1.293   0.863  1.00  0.00           H  
HETATM   72  H19 UNL     1      -6.092   2.367   3.333  1.00  0.00           H  
HETATM   73  H20 UNL     1      -6.108   1.024  -0.159  1.00  0.00           H  
HETATM   74  H21 UNL     1      -4.402   0.497  -0.053  1.00  0.00           H  
HETATM   75  H22 UNL     1      -5.666  -0.479   0.747  1.00  0.00           H  
HETATM   76  H23 UNL     1      -3.236   2.123   1.702  1.00  0.00           H  
HETATM   77  H24 UNL     1      -3.999   2.212   3.285  1.00  0.00           H  
HETATM   78  H25 UNL     1      -2.190   0.663   3.339  1.00  0.00           H  
HETATM   79  H26 UNL     1      -3.672  -0.224   3.716  1.00  0.00           H  
HETATM   80  H27 UNL     1      -3.487  -1.213   1.192  1.00  0.00           H  
HETATM   81  H28 UNL     1      -0.676  -0.491   3.437  1.00  0.00           H  
HETATM   82  H29 UNL     1       0.540  -0.646   2.183  1.00  0.00           H  
HETATM   83  H30 UNL     1      -0.520   0.872   2.214  1.00  0.00           H  
HETATM   84  H31 UNL     1      -2.065  -2.382   0.098  1.00  0.00           H  
HETATM   85  H32 UNL     1      -0.467  -2.661   0.931  1.00  0.00           H  
HETATM   86  H33 UNL     1      -0.115  -2.007  -1.395  1.00  0.00           H  
HETATM   87  H34 UNL     1      -1.150  -0.525  -1.149  1.00  0.00           H  
HETATM   88  H35 UNL     1       1.626  -1.089   0.211  1.00  0.00           H  
HETATM   89  H36 UNL     1      -0.434   1.190  -1.945  1.00  0.00           H  
HETATM   90  H37 UNL     1      -1.186   1.297  -0.272  1.00  0.00           H  
HETATM   91  H38 UNL     1      -0.056   2.578  -0.918  1.00  0.00           H  
HETATM   92  H39 UNL     1       1.658   2.273   0.960  1.00  0.00           H  
HETATM   93  H40 UNL     1       2.290   2.333  -0.682  1.00  0.00           H  
HETATM   94  H41 UNL     1       3.855   1.696   1.194  1.00  0.00           H  
HETATM   95  H42 UNL     1       2.903   0.262   1.533  1.00  0.00           H  
HETATM   96  H43 UNL     1       3.708  -0.810  -0.726  1.00  0.00           H  
HETATM   97  H44 UNL     1       5.931   1.649   1.172  1.00  0.00           H  
HETATM   98  H45 UNL     1       6.699   2.096  -0.439  1.00  0.00           H  
HETATM   99  H46 UNL     1       5.013   2.506  -0.169  1.00  0.00           H  
HETATM  100  H47 UNL     1       6.387   0.320  -2.372  1.00  0.00           H  
HETATM  101  H48 UNL     1       5.477  -1.168  -1.886  1.00  0.00           H  
HETATM  102  H49 UNL     1       7.006  -1.676  -0.052  1.00  0.00           H  
HETATM  103  H50 UNL     1       7.875  -1.551  -1.613  1.00  0.00           H  
HETATM  104  H51 UNL     1       7.940   0.543   0.670  1.00  0.00           H  
HETATM  105  H52 UNL     1      10.649   0.238  -2.503  1.00  0.00           H  
HETATM  106  H53 UNL     1      10.191  -1.356  -1.810  1.00  0.00           H  
HETATM  107  H54 UNL     1       8.983  -0.324  -2.710  1.00  0.00           H  
HETATM  108  H55 UNL     1      10.382   2.222  -0.747  1.00  0.00           H  
HETATM  109  H56 UNL     1       9.637   1.836   0.808  1.00  0.00           H  
HETATM  110  H57 UNL     1      11.197  -0.038   1.186  1.00  0.00           H  
HETATM  111  H58 UNL     1      11.978   1.539   1.245  1.00  0.00           H  
HETATM  112  H59 UNL     1      12.253  -0.557  -1.074  1.00  0.00           H  
HETATM  113  H60 UNL     1      14.901   2.537  -0.275  1.00  0.00           H  
HETATM  114  H61 UNL     1      14.309   1.760   1.234  1.00  0.00           H  
HETATM  115  H62 UNL     1      13.168   2.765   0.168  1.00  0.00           H  
HETATM  116  H63 UNL     1      15.662   0.260  -1.146  1.00  0.00           H  
HETATM  117  H64 UNL     1      14.785   1.181  -2.359  1.00  0.00           H  
HETATM  118  H65 UNL     1      13.311  -0.667  -2.894  1.00  0.00           H  
HETATM  119  H66 UNL     1      14.999  -1.150  -3.080  1.00  0.00           H  
HETATM  120  H67 UNL     1      13.565  -2.937  -2.081  1.00  0.00           H  
HETATM  121  H68 UNL     1      15.270  -2.357   1.638  1.00  0.00           H  
HETATM  122  H69 UNL     1      15.747  -0.994   0.648  1.00  0.00           H  
HETATM  123  H70 UNL     1      14.105  -1.015   1.480  1.00  0.00           H  
HETATM  124  H71 UNL     1      14.704  -4.481  -0.111  1.00  0.00           H  
HETATM  125  H72 UNL     1      13.659  -3.798   1.255  1.00  0.00           H  
HETATM  126  H73 UNL     1      12.981  -4.104  -0.411  1.00  0.00           H  
HETATM  127  H74 UNL     1     -12.128   3.258  -0.917  1.00  0.00           H  
HETATM  128  H75 UNL     1     -13.509   3.059  -2.000  1.00  0.00           H  
HETATM  129  H76 UNL     1     -13.803   2.849  -0.253  1.00  0.00           H  
HETATM  130  H77 UNL     1     -14.080   0.827  -2.777  1.00  0.00           H  
HETATM  131  H78 UNL     1     -11.254   0.826  -3.349  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   52
CONECT    4    5    7
CONECT    5    6
CONECT    6   57   58   59
CONECT    7    8    9   60
CONECT    8   61
CONECT    9   10   50   50
CONECT   10   11   62   63
CONECT   11   12   12   64
CONECT   12   13   14
CONECT   13   65   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   17   72
CONECT   17   18   19
CONECT   18   73   74   75
CONECT   19   20   76   77
CONECT   20   21   78   79
CONECT   21   22   22   80
CONECT   22   23   24
CONECT   23   81   82   83
CONECT   24   25   84   85
CONECT   25   26   86   87
CONECT   26   27   27   88
CONECT   27   28   29
CONECT   28   89   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   32   96
CONECT   32   33   34
CONECT   33   97   98   99
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37   37  104
CONECT   37   38   39
CONECT   38  105  106  107
CONECT   39   40  108  109
CONECT   40   41  110  111
CONECT   41   42   42  112
CONECT   42   43   44
CONECT   43  113  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47   47  120
CONECT   47   48   49
CONECT   48  121  122  123
CONECT   49  124  125  126
CONECT   50   51   52
CONECT   51  127  128  129
CONECT   52   53  130
CONECT   53  131
END

HMDB0304523
     RDKit          3D
ubiquinol-8
131131  0  0  0  0  0  0  0  0999 V2000
  -14.7809   -2.3001   -3.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5753   -1.6449   -3.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9923   -0.9240   -2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4220   -1.5454   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4172   -2.9326   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2524   -3.6817   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7979   -0.8622   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3063   -1.4888    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1538    0.5643   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8791    1.3042    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4571    1.3750    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9180    0.9479    2.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8281    0.3383    3.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5003    1.0574    2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6286    1.7189    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    1.8153    2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968    1.2898    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    0.5518    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    1.5034    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    0.2952    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.6561    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.9179    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -0.2070    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -1.8993    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -1.2121   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -0.5319   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    0.7908   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.4963   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    1.5858    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.9301    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.0906   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Ubiquinol(8)	HMDB
Ubiquinol-8	HMDB

Molecular Formula

C₄₉H₇₈O₄

Average Mass

731.1412

Monoisotopic Mass

730.590010984

IUPAC Name

2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-diol

Traditional Name

reduced ubiquinone

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)C(OC)=C(OC)C1O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C49H78O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,46-47,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+

InChI Key

FLVUMORHBJZINO-SGHXUWJISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyterpenoids

Direct Parent

Polyterpenoids

Alternative Parents

Substituents

Polyterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00034 g/L	ALOGPS
logP	8.66	ALOGPS
logP	12	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	240.23 m³·mol⁻¹	ChemAxon
Polarizability	93.43 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	splash10-014r-1156349700-ec14f02a485496f0313f	2017-11-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0212123900-73a2eccad4e0cbe4395d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-0558791000-d8aab750f6f0b06f8aec	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2346792000-adcd3425e589e189faa4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000900-9826a54f653e9710bcd6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0000019800-029f962feb9d2e2603b4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03e9-3000039400-06bbf6b9d509f84c9611	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0212123900-73a2eccad4e0cbe4395d	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-0558791000-d8aab750f6f0b06f8aec	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2346792000-adcd3425e589e189faa4	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000900-9826a54f653e9710bcd6	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0000019800-029f962feb9d2e2603b4	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03e9-3000039400-06bbf6b9d509f84c9611	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003r-0010129300-81bfea4f4a61e35276a6	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0axr-1021229000-3d3c31a9ed067f7a5c2a	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052k-4614987000-1c743f819efeeea0187e	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000900-767365a4d78322bb245b	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0300112900-32f47e2816aa922d2640	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-1910272300-fb7f9c8d5c9d09d34191	2021-10-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0006998	2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol	S-Adenosylhomocysteine	Not Available		VMH	30371894

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	138	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	231	Human feces; Human pleural fluid plaque; Pig ; Human ; Human stool; Human subgingival plaque; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	98	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	73	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque; Human stool	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	6	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Tenericutes	2	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0304523

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031234

KNApSAcK ID

Not Available

Chemspider ID

17216048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833558

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Ubiquinol-8 (MMDBc0029540)

MOL for #<Metabolite:0x00007fdb03613b00>

3D MOL for #<Metabolite:0x00007fdb03613b00>

3D SDF for #<Metabolite:0x00007fdb03613b00>

3D-SDF for #<Metabolite:0x00007fdb03613b00>

PDB for #<Metabolite:0x00007fdb03613b00>

3D PDB for #<Metabolite:0x00007fdb03613b00>

SMILES for #<Metabolite:0x00007fdb03613b00>

INCHI for #<Metabolite:0x00007fdb03613b00>

Structure for #<Metabolite:0x00007fdb03613b00>

3D Structure for #<Metabolite:0x00007fdb03613b00>