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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:25:53 UTC

Update Date

2021-09-24 10:25:53 UTC

HMDB ID

HMDB0304523

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ubiquinol-8

Description

Ubiquinol 8 is a member of the class of compounds known as polyterpenoids. Polyterpenoids are terpenoids consisting of more than eight isoprene units. Ubiquinol 8 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ubiquinol 8 can be found in a number of food items such as garden cress, lupine, feijoa, and coriander, which makes ubiquinol 8 a potential biomarker for the consumption of these food products. Ubiquinol 8 can be found primarily in blood. Ubiquinol 8 exists in all living species, ranging from bacteria to humans. In humans, ubiquinol 8 is involved in mitochondrial electron transport chain, which is a metabolic disorder. Moreover, ubiquinol 8 is found to be associated with beta-thalassemia.

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
    5.0129    2.5057   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.3202   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -1.1681   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9402    0.5427    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486    0.2382   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1912   -1.3562   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.2534   -0.5574   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9010    2.5369   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3088    1.7602    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1683    2.7646    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7849    1.1811   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3112   -0.6668   -2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6589   -3.7981    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  2  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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   -9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    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
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   -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
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   -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
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 13  1  0  0  0  0
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 22 14  1  0  0  0  0
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 24 15  1  0  0  0  0
 25 15  1  0  0  0  0
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 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
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 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
> <DATABASE_ID>
HMDB0304523

> <DATABASE_NAME>
hmdb

> <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
   -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
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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
HETATM    3  C   UNK     0     -14.670  34.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.338  36.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670  31.570   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672  36.960   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  34.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004  32.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670  30.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337  27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.672  38.500   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.004  33.880   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.337  29.260   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0     -17.338  31.570   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -14.670  26.950   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -12.003  22.330   0.000  0.00  0.00           H+0
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
    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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ubiquinol(8)	HMDB
Ubiquinol-8	HMDB

Chemical Formula

C₄₉H₇₈O₄

Average Molecular Weight

731.1412

Monoisotopic Molecular Weight

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

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	293.214	32859911
AllCCS	[M+H-H2O]+	292.122	32859911
AllCCS	[M+Na]+	294.513	32859911
AllCCS	[M+NH4]+	294.223	32859911
AllCCS	[M-H]-	255.15	32859911
AllCCS	[M+Na-2H]-	260.623	32859911
AllCCS	[M+HCOO]-	266.694	32859911
DeepCCS	[M+H]+	291.436	30932474
DeepCCS	[M-H]-	289.541	30932474
DeepCCS	[M-2H]-	323.263	30932474
DeepCCS	[M+Na]+	297.284	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ubiquinol-8 GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-1156349700-ec14f02a485496f0313f	2017-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 10V, Positive-QTOF	splash10-001i-0212123900-73a2eccad4e0cbe4395d	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 20V, Positive-QTOF	splash10-000t-0558791000-d8aab750f6f0b06f8aec	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 40V, Positive-QTOF	splash10-001i-2346792000-adcd3425e589e189faa4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 10V, Negative-QTOF	splash10-004i-0000000900-9826a54f653e9710bcd6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 20V, Negative-QTOF	splash10-01t9-0000019800-029f962feb9d2e2603b4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 40V, Negative-QTOF	splash10-03e9-3000039400-06bbf6b9d509f84c9611	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 10V, Positive-QTOF	splash10-001i-0212123900-73a2eccad4e0cbe4395d	2015-09-16	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 20V, Positive-QTOF	splash10-000t-0558791000-d8aab750f6f0b06f8aec	2015-09-16	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 40V, Positive-QTOF	splash10-001i-2346792000-adcd3425e589e189faa4	2015-09-16	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 10V, Negative-QTOF	splash10-004i-0000000900-9826a54f653e9710bcd6	2015-09-16	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 20V, Negative-QTOF	splash10-01t9-0000019800-029f962feb9d2e2603b4	2015-09-16	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 40V, Negative-QTOF	splash10-03e9-3000039400-06bbf6b9d509f84c9611	2015-09-16	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 10V, Positive-QTOF	splash10-003r-0010129300-81bfea4f4a61e35276a6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 20V, Positive-QTOF	splash10-0axr-1021229000-3d3c31a9ed067f7a5c2a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 40V, Positive-QTOF	splash10-052k-4614987000-1c743f819efeeea0187e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 10V, Negative-QTOF	splash10-004i-0000000900-767365a4d78322bb245b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 20V, Negative-QTOF	splash10-004i-0300112900-32f47e2816aa922d2640	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ubiquinol-8 40V, Negative-QTOF	splash10-0bt9-1910272300-fb7f9c8d5c9d09d34191	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for ubiquinol-8 (HMDB0304523)

MOL for HMDB0304523 (ubiquinol-8)

3D MOL for HMDB0304523 (ubiquinol-8)

3D SDF for HMDB0304523 (ubiquinol-8)

3D-SDF for HMDB0304523 (ubiquinol-8)

PDB for HMDB0304523 (ubiquinol-8)

3D PDB for HMDB0304523 (ubiquinol-8)

SMILES for HMDB0304523 (ubiquinol-8)

INCHI for HMDB0304523 (ubiquinol-8)

Structure for HMDB0304523 (ubiquinol-8)

3D Structure for HMDB0304523 (ubiquinol-8)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra