Showing metabocard for Ubiquinol-10 (MMDBc0030216)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:58:45 UTC
Update Date2024-10-15 18:48:28 UTC
Metabolite IDMMDBc0030216
Metabolite Identification
Common NameUbiquinol-10
DescriptionUbiquinol-10 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-10 has 10 isoprene units. Normally in E. coli the active form of Ubiquinol has 8 isoprene units (Ubiquinol-8) and in humans it normally has 10. Ubiquinol-10 is an extended version of Ubiquinol 8 that arises from conjugation by an extended prenyl tail via 4-hydroxybenzoate polyprenyltransferase. 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46dc7df9b8>


  Mrv0541 02251208162D          

 63 63  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f46dc7df9b8>

HMDB0013111
     RDKit          3D
Ubiquinol-10
155155  0  0  0  0  0  0  0  0999 V2000
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   18.8188   -3.7578   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8163   -1.0166    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.0492   -0.3607   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3924    0.9991   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5347   -2.6892   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4008   -1.3550   -3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1268   -3.1168   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f46dc7df9b8>


  Mrv0541 02251208162D          

 63 63  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0030216

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+

> <INCHI_KEY>
QNTNKSLOFHEFPK-UPTCCGCDSA-N

> <FORMULA>
C59H92O4

> <MOLECULAR_WEIGHT>
865.3594

> <EXACT_MASS>
864.699561432

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
112.45910522327665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
9.68

> <JCHEM_LOGP>
18.230189505000002

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.153761006645082

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266548299637904

> <JCHEM_PKA_STRONGEST_BASIC>
-4.664919089384427

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
286.4536

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinol(10)

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46dc7df9b8>

HMDB0013111
     RDKit          3D
Ubiquinol-10
155155  0  0  0  0  0  0  0  0999 V2000
  -18.4030   -1.8780   -3.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4844   -0.9007   -3.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4984   -1.0983   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2394   -1.5658   -2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9487   -1.8394   -3.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2875   -1.7474   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9261   -2.2531   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5453   -1.4805   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5588   -1.6445    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1291    2.0230    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    1.0445    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    0.4433    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.8163   -1.0166    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 97  1  0
 27 98  1  0
 27 99  1  0
 27100  1  0
 28101  1  0
 28102  1  0
 29103  1  0
 29104  1  0
 30105  1  0
 32106  1  0
 32107  1  0
 32108  1  0
 33109  1  0
 33110  1  0
 34111  1  0
 34112  1  0
 35113  1  0
 37114  1  0
 37115  1  0
 37116  1  0
 38117  1  0
 38118  1  0
 39119  1  0
 39120  1  0
 40121  1  0
 42122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 44128  1  0
 45129  1  0
 47130  1  0
 47131  1  0
 47132  1  0
 48133  1  0
 48134  1  0
 49135  1  0
 49136  1  0
 50137  1  0
 52138  1  0
 52139  1  0
 52140  1  0
 53141  1  0
 53142  1  0
 54143  1  0
 54144  1  0
 55145  1  0
 57146  1  0
 57147  1  0
 57148  1  0
 58149  1  0
 58150  1  0
 58151  1  0
 60152  1  0
 63153  1  0
 63154  1  0
 63155  1  0
M  END
Download

PDB for #<Metabolite:0x00007f46dc7df9b8>

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      53.121 -28.708   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      51.581 -28.708   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      50.812 -27.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      51.581 -26.040   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      53.121 -26.040   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      50.812 -24.706   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      51.581 -23.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.270 -24.706   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.501 -23.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.961 -23.372   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.190 -22.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.961 -20.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.651 -22.039   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.880 -23.372   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.340 -23.372   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.570 -24.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.339 -26.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.028 -24.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.258 -26.038   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.718 -26.038   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.946 -27.371   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.481 -30.040   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.866 -27.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.479 -28.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.939 -28.027   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.166 -29.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.933 -30.694   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.628 -29.354   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.862 -28.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.322 -28.012   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.554 -26.676   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.329 -25.344   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.015 -26.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.239 -28.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.699 -27.998   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.927 -29.328   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.693 -30.664   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.388 -29.327   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.617 -30.663   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.078 -30.663   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.309 -31.997   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.080 -33.332   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.768 -31.999   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.997 -30.666   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.229 -30.667   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.458 -29.333   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.225 -28.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.916 -29.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.147 -30.668   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.606 -30.670   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.839 -32.006   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.612 -33.339   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.298 -32.011   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.523 -30.680   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.985 -30.686   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.208 -29.355   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.670 -29.365   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.971 -28.018   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      48.501 -26.040   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      46.961 -26.040   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      49.270 -27.374   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      48.501 -28.708   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      46.961 -28.708   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   59                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59    8   60   61                                                  
CONECT   60   59                                                            
CONECT   61    3   59   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END
Download

3D PDB for #<Metabolite:0x00007f46dc7df9b8>

COMPND    HMDB0013111
HETATM    1  C1  UNL     1     -18.403  -1.878  -3.466  1.00  0.00           C  
HETATM    2  O1  UNL     1     -17.484  -0.901  -3.079  1.00  0.00           O  
HETATM    3  C2  UNL     1     -16.498  -1.098  -2.093  1.00  0.00           C  
HETATM    4  C3  UNL     1     -15.239  -1.566  -2.438  1.00  0.00           C  
HETATM    5  O2  UNL     1     -14.949  -1.839  -3.730  1.00  0.00           O  
HETATM    6  C4  UNL     1     -14.288  -1.747  -1.429  1.00  0.00           C  
HETATM    7  C5  UNL     1     -12.926  -2.253  -1.818  1.00  0.00           C  
HETATM    8  C6  UNL     1     -14.545  -1.481  -0.104  1.00  0.00           C  
HETATM    9  C7  UNL     1     -13.559  -1.645   0.988  1.00  0.00           C  
HETATM   10  C8  UNL     1     -12.616  -0.491   0.915  1.00  0.00           C  
HETATM   11  C9  UNL     1     -12.380   0.232   1.984  1.00  0.00           C  
HETATM   12  C10 UNL     1     -13.133  -0.228   3.229  1.00  0.00           C  
HETATM   13  C11 UNL     1     -11.544   1.424   2.055  1.00  0.00           C  
HETATM   14  C12 UNL     1     -10.886   1.906   0.836  1.00  0.00           C  
HETATM   15  C13 UNL     1      -9.875   1.089   0.212  1.00  0.00           C  
HETATM   16  C14 UNL     1      -9.808   0.809  -1.069  1.00  0.00           C  
HETATM   17  C15 UNL     1     -10.868   1.369  -1.972  1.00  0.00           C  
HETATM   18  C16 UNL     1      -8.671   0.056  -1.690  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.583  -0.306  -0.712  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.484  -0.953  -1.502  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.366  -0.226  -1.675  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.282   1.148  -1.085  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.247  -0.727  -2.475  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.927  -0.841  -1.794  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.449   0.459  -1.247  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.877   1.409  -1.960  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.726   1.090  -3.437  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.367   2.699  -1.461  1.00  0.00           C  
HETATM   29  C27 UNL     1      -1.299   2.791   0.037  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.129   2.023   0.517  1.00  0.00           C  
HETATM   31  C29 UNL     1       0.035   1.045   1.335  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.107   0.443   2.028  1.00  0.00           C  
HETATM   33  C31 UNL     1       1.439   0.530   1.636  1.00  0.00           C  
HETATM   34  C32 UNL     1       2.435   1.359   0.923  1.00  0.00           C  
HETATM   35  C33 UNL     1       3.831   0.909   1.166  1.00  0.00           C  
HETATM   36  C34 UNL     1       4.675   1.672   1.887  1.00  0.00           C  
HETATM   37  C35 UNL     1       4.105   2.950   2.414  1.00  0.00           C  
HETATM   38  C36 UNL     1       6.067   1.295   2.009  1.00  0.00           C  
HETATM   39  C37 UNL     1       6.605   0.976   3.367  1.00  0.00           C  
HETATM   40  C38 UNL     1       8.069   0.752   3.211  1.00  0.00           C  
HETATM   41  C39 UNL     1       8.701  -0.390   3.376  1.00  0.00           C  
HETATM   42  C40 UNL     1       8.005  -1.617   3.748  1.00  0.00           C  
HETATM   43  C41 UNL     1      10.210  -0.448   3.177  1.00  0.00           C  
HETATM   44  C42 UNL     1      10.409  -1.388   2.013  1.00  0.00           C  
HETATM   45  C43 UNL     1      11.854  -1.499   1.631  1.00  0.00           C  
HETATM   46  C44 UNL     1      12.294  -1.020   0.485  1.00  0.00           C  
HETATM   47  C45 UNL     1      11.331  -0.361  -0.436  1.00  0.00           C  
HETATM   48  C46 UNL     1      13.707  -1.130   0.088  1.00  0.00           C  
HETATM   49  C47 UNL     1      14.249   0.294  -0.075  1.00  0.00           C  
HETATM   50  C48 UNL     1      15.644   0.269  -0.548  1.00  0.00           C  
HETATM   51  C49 UNL     1      16.662   0.733   0.158  1.00  0.00           C  
HETATM   52  C50 UNL     1      16.277   1.298   1.511  1.00  0.00           C  
HETATM   53  C51 UNL     1      18.071   0.713  -0.246  1.00  0.00           C  
HETATM   54  C52 UNL     1      18.387   0.034  -1.545  1.00  0.00           C  
HETATM   55  C53 UNL     1      18.149  -1.431  -1.503  1.00  0.00           C  
HETATM   56  C54 UNL     1      19.119  -2.269  -1.769  1.00  0.00           C  
HETATM   57  C55 UNL     1      20.480  -1.850  -2.116  1.00  0.00           C  
HETATM   58  C56 UNL     1      18.819  -3.758  -1.707  1.00  0.00           C  
HETATM   59  C57 UNL     1     -15.816  -1.017   0.193  1.00  0.00           C  
HETATM   60  O3  UNL     1     -16.170  -0.726   1.477  1.00  0.00           O  
HETATM   61  C58 UNL     1     -16.775  -0.831  -0.799  1.00  0.00           C  
HETATM   62  O4  UNL     1     -18.049  -0.361  -0.451  1.00  0.00           O  
HETATM   63  C59 UNL     1     -18.392   0.999  -0.407  1.00  0.00           C  
HETATM   64  H1  UNL     1     -18.535  -2.689  -2.728  1.00  0.00           H  
HETATM   65  H2  UNL     1     -19.401  -1.355  -3.542  1.00  0.00           H  
HETATM   66  H3  UNL     1     -18.177  -2.356  -4.452  1.00  0.00           H  
HETATM   67  H4  UNL     1     -15.577  -1.711  -4.493  1.00  0.00           H  
HETATM   68  H5  UNL     1     -12.336  -2.629  -0.998  1.00  0.00           H  
HETATM   69  H6  UNL     1     -12.438  -1.488  -2.462  1.00  0.00           H  
HETATM   70  H7  UNL     1     -13.127  -3.117  -2.519  1.00  0.00           H  
HETATM   71  H8  UNL     1     -12.999  -2.570   0.844  1.00  0.00           H  
HETATM   72  H9  UNL     1     -14.056  -1.742   1.979  1.00  0.00           H  
HETATM   73  H10 UNL     1     -12.161  -0.304  -0.045  1.00  0.00           H  
HETATM   74  H11 UNL     1     -12.835  -1.250   3.495  1.00  0.00           H  
HETATM   75  H12 UNL     1     -14.196  -0.034   3.175  1.00  0.00           H  
HETATM   76  H13 UNL     1     -12.744   0.419   4.059  1.00  0.00           H  
HETATM   77  H14 UNL     1     -12.168   2.244   2.550  1.00  0.00           H  
HETATM   78  H15 UNL     1     -10.770   1.210   2.878  1.00  0.00           H  
HETATM   79  H16 UNL     1     -11.633   2.316   0.084  1.00  0.00           H  
HETATM   80  H17 UNL     1     -10.354   2.887   1.135  1.00  0.00           H  
HETATM   81  H18 UNL     1      -9.092   0.659   0.842  1.00  0.00           H  
HETATM   82  H19 UNL     1     -11.769   0.768  -2.050  1.00  0.00           H  
HETATM   83  H20 UNL     1     -10.419   1.346  -3.016  1.00  0.00           H  
HETATM   84  H21 UNL     1     -11.033   2.458  -1.805  1.00  0.00           H  
HETATM   85  H22 UNL     1      -8.279   0.577  -2.594  1.00  0.00           H  
HETATM   86  H23 UNL     1      -9.091  -0.900  -2.072  1.00  0.00           H  
HETATM   87  H24 UNL     1      -8.017  -1.153  -0.088  1.00  0.00           H  
HETATM   88  H25 UNL     1      -7.270   0.455  -0.020  1.00  0.00           H  
HETATM   89  H26 UNL     1      -6.526  -1.932  -1.928  1.00  0.00           H  
HETATM   90  H27 UNL     1      -4.603   1.769  -1.690  1.00  0.00           H  
HETATM   91  H28 UNL     1      -5.005   1.052  -0.024  1.00  0.00           H  
HETATM   92  H29 UNL     1      -6.267   1.683  -1.127  1.00  0.00           H  
HETATM   93  H30 UNL     1      -4.201  -0.091  -3.394  1.00  0.00           H  
HETATM   94  H31 UNL     1      -4.497  -1.777  -2.832  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.118  -1.525  -0.897  1.00  0.00           H  
HETATM   96  H33 UNL     1      -2.181  -1.401  -2.376  1.00  0.00           H  
HETATM   97  H34 UNL     1      -2.599   0.671  -0.199  1.00  0.00           H  
HETATM   98  H35 UNL     1      -1.607   0.016  -3.590  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.794   1.580  -3.811  1.00  0.00           H  
HETATM  100  H37 UNL     1      -2.544   1.551  -4.030  1.00  0.00           H  
HETATM  101  H38 UNL     1      -2.034   3.552  -1.822  1.00  0.00           H  
HETATM  102  H39 UNL     1      -0.350   2.833  -1.911  1.00  0.00           H  
HETATM  103  H40 UNL     1      -1.117   3.889   0.293  1.00  0.00           H  
HETATM  104  H41 UNL     1      -2.197   2.440   0.520  1.00  0.00           H  
HETATM  105  H42 UNL     1       0.824   2.424   0.022  1.00  0.00           H  
HETATM  106  H43 UNL     1      -1.397  -0.529   1.554  1.00  0.00           H  
HETATM  107  H44 UNL     1      -1.970   1.143   2.057  1.00  0.00           H  
HETATM  108  H45 UNL     1      -0.837   0.217   3.076  1.00  0.00           H  
HETATM  109  H46 UNL     1       1.477  -0.522   1.296  1.00  0.00           H  
HETATM  110  H47 UNL     1       1.529   0.559   2.738  1.00  0.00           H  
HETATM  111  H48 UNL     1       2.376   2.438   1.140  1.00  0.00           H  
HETATM  112  H49 UNL     1       2.261   1.252  -0.203  1.00  0.00           H  
HETATM  113  H50 UNL     1       4.150  -0.036   0.754  1.00  0.00           H  
HETATM  114  H51 UNL     1       3.189   2.790   3.011  1.00  0.00           H  
HETATM  115  H52 UNL     1       3.897   3.685   1.603  1.00  0.00           H  
HETATM  116  H53 UNL     1       4.881   3.439   3.070  1.00  0.00           H  
HETATM  117  H54 UNL     1       6.270   0.389   1.371  1.00  0.00           H  
HETATM  118  H55 UNL     1       6.754   2.084   1.586  1.00  0.00           H  
HETATM  119  H56 UNL     1       6.084   0.197   3.913  1.00  0.00           H  
HETATM  120  H57 UNL     1       6.515   1.921   3.970  1.00  0.00           H  
HETATM  121  H58 UNL     1       8.720   1.609   2.930  1.00  0.00           H  
HETATM  122  H59 UNL     1       7.106  -1.488   4.361  1.00  0.00           H  
HETATM  123  H60 UNL     1       7.798  -2.310   2.898  1.00  0.00           H  
HETATM  124  H61 UNL     1       8.707  -2.216   4.411  1.00  0.00           H  
HETATM  125  H62 UNL     1      10.665  -0.835   4.096  1.00  0.00           H  
HETATM  126  H63 UNL     1      10.576   0.543   2.909  1.00  0.00           H  
HETATM  127  H64 UNL     1      10.021  -2.387   2.370  1.00  0.00           H  
HETATM  128  H65 UNL     1       9.834  -1.114   1.131  1.00  0.00           H  
HETATM  129  H66 UNL     1      12.526  -1.982   2.307  1.00  0.00           H  
HETATM  130  H67 UNL     1      10.608  -1.108  -0.845  1.00  0.00           H  
HETATM  131  H68 UNL     1      11.876   0.048  -1.289  1.00  0.00           H  
HETATM  132  H69 UNL     1      10.689   0.389   0.082  1.00  0.00           H  
HETATM  133  H70 UNL     1      13.873  -1.688  -0.844  1.00  0.00           H  
HETATM  134  H71 UNL     1      14.266  -1.631   0.899  1.00  0.00           H  
HETATM  135  H72 UNL     1      13.624   0.918  -0.726  1.00  0.00           H  
HETATM  136  H73 UNL     1      14.242   0.788   0.942  1.00  0.00           H  
HETATM  137  H74 UNL     1      15.832  -0.128  -1.565  1.00  0.00           H  
HETATM  138  H75 UNL     1      15.860   0.499   2.151  1.00  0.00           H  
HETATM  139  H76 UNL     1      17.208   1.649   1.999  1.00  0.00           H  
HETATM  140  H77 UNL     1      15.634   2.189   1.403  1.00  0.00           H  
HETATM  141  H78 UNL     1      18.664   0.199   0.582  1.00  0.00           H  
HETATM  142  H79 UNL     1      18.461   1.755  -0.288  1.00  0.00           H  
HETATM  143  H80 UNL     1      19.362   0.312  -1.957  1.00  0.00           H  
HETATM  144  H81 UNL     1      17.629   0.422  -2.297  1.00  0.00           H  
HETATM  145  H82 UNL     1      17.186  -1.813  -1.241  1.00  0.00           H  
HETATM  146  H83 UNL     1      21.224  -2.671  -1.859  1.00  0.00           H  
HETATM  147  H84 UNL     1      20.538  -1.739  -3.225  1.00  0.00           H  
HETATM  148  H85 UNL     1      20.843  -0.938  -1.606  1.00  0.00           H  
HETATM  149  H86 UNL     1      19.210  -4.183  -0.776  1.00  0.00           H  
HETATM  150  H87 UNL     1      17.729  -3.918  -1.870  1.00  0.00           H  
HETATM  151  H88 UNL     1      19.344  -4.194  -2.583  1.00  0.00           H  
HETATM  152  H89 UNL     1     -17.080  -0.391   1.702  1.00  0.00           H  
HETATM  153  H90 UNL     1     -19.521   1.028  -0.452  1.00  0.00           H  
HETATM  154  H91 UNL     1     -18.011   1.496   0.490  1.00  0.00           H  
HETATM  155  H92 UNL     1     -18.036   1.522  -1.307  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3
CONECT    3    4    4   61
CONECT    4    5    6
CONECT    5   67
CONECT    6    7    8    8
CONECT    7   68   69   70
CONECT    8    9   59
CONECT    9   10   71   72
CONECT   10   11   11   73
CONECT   11   12   13
CONECT   12   74   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   16   81
CONECT   16   17   18
CONECT   17   82   83   84
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   21   89
CONECT   21   22   23
CONECT   22   90   91   92
CONECT   23   24   93   94
CONECT   24   25   95   96
CONECT   25   26   26   97
CONECT   26   27   28
CONECT   27   98   99  100
CONECT   28   29  101  102
CONECT   29   30  103  104
CONECT   30   31   31  105
CONECT   31   32   33
CONECT   32  106  107  108
CONECT   33   34  109  110
CONECT   34   35  111  112
CONECT   35   36   36  113
CONECT   36   37   38
CONECT   37  114  115  116
CONECT   38   39  117  118
CONECT   39   40  119  120
CONECT   40   41   41  121
CONECT   41   42   43
CONECT   42  122  123  124
CONECT   43   44  125  126
CONECT   44   45  127  128
CONECT   45   46   46  129
CONECT   46   47   48
CONECT   47  130  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51   51  137
CONECT   51   52   53
CONECT   52  138  139  140
CONECT   53   54  141  142
CONECT   54   55  143  144
CONECT   55   56   56  145
CONECT   56   57   58
CONECT   57  146  147  148
CONECT   58  149  150  151
CONECT   59   60   61   61
CONECT   60  152
CONECT   61   62
CONECT   62   63
CONECT   63  153  154  155
END
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SMILES for #<Metabolite:0x00007f46dc7df9b8>

COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O
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INCHI for #<Metabolite:0x00007f46dc7df9b8>

InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
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Synonyms
ValueSource
Coenzyme Q10-H2ChEBI
CoQ10h2ChEBI
Reduced coenzyme Q10ChEBI
Ubiquinol(10)ChEBI
Ubiquinol 0MeSH
Ubiquinol 7MeSH
Ubiquinol 9MeSH
Ubiquinol 6 (ubiquinol 30)MeSH
UbiquinolsMeSH
UbiquinolMeSH
Ubiquinol 1MeSH
Ubiquinol 50MeSH
Ubiquinone hydroquinoneMeSH
CoQ(,10)H(,2)HMDB
CoQH(,2)HMDB
Coenzyme Q10, reducedMeSH, HMDB
Molecular FormulaC59H92O4
Average Mass865.3594
Monoisotopic Mass864.699561432
IUPAC Name2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
Traditional Nameubiquinol(10)
CAS Registry Number5677-55-4
SMILES
COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O
InChI Identifier
InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
InChI KeyQNTNKSLOFHEFPK-UPTCCGCDSA-N