MiMeDB: Showing metabocard for Ubiquinol-6 (MMDBc0030382)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:06:06 UTC

Update Date

2024-04-30 19:46:22 UTC

Metabolite ID

MMDBc0030382

Metabolite Identification

Common Name

Ubiquinol-6

Description

Ubiquinol-6 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-6 has just 6 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-6 is a ‚Äúfailed‚Äù or incomplete version of Ubiquinol 8 that arises from conjugation by a shortened 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

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


  Mrv0541 02241203552D          

 43 43  0  0  0  0            999 V2000
    3.8290  -12.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436  -11.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579  -12.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439  -10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725  -11.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868  -12.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014  -11.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158  -12.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304  -11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447  -12.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2593  -11.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9736  -12.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2596  -10.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6882  -11.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4026  -12.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1171  -11.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8315  -12.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175  -10.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2604  -12.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9750  -11.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6894  -12.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9753  -10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4039  -11.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1183  -12.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8329  -11.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5472  -12.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8332  -10.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2618  -11.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9762  -12.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6907  -11.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9758  -12.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4051  -12.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6902  -13.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4048  -12.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1197  -11.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1200  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1191  -13.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8337  -12.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6911  -10.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6899  -14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2613  -13.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
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 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 33  1  0  0  0  0
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 30 31  1  0  0  0  0
 38 37  1  0  0  0  0
 34 37  1  0  0  0  0
 40 39  1  0  0  0  0
 36 39  1  0  0  0  0
 41 32  1  0  0  0  0
 42 35  1  0  0  0  0
 43 33  1  0  0  0  0
M  END

HMDB0012299
     RDKit          3D
Ubiquinol-6
103103  0  0  0  0  0  0  0  0999 V2000
  -11.2880    0.9790    2.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3130   -0.1976    1.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2740   -0.6579    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1499   -0.3176   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1275    0.5177   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337   -0.7629   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1130   -0.3447   -2.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1725   -1.5886   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0886   -2.1234   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493   -1.3522   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147   -0.1378   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    0.7380   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    0.4409   -1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    0.8547   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    1.4305   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    2.6428   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    3.5258   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    3.1863   -1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    2.2826   -2.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    1.0614   -2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    0.7071   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.6562   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -0.6868   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -0.6016   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.0818    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    1.1619    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169    1.7337   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    1.7517    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    1.7631    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    0.4231    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.0519    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7152    0.9940   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998   -1.3547    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1640   -1.2246    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8363   -2.5513    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8397   -2.8356    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3680   -1.8803   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4921   -4.1682    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2819   -1.9447    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3240   -2.7743    1.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3153   -1.4875    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3961   -1.8615    3.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1456   -3.0622    3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4004    1.9044    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2197    0.9825    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6910    1.3024   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5908    1.9942   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.2268   -3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    2.5503   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.1289    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    1.8552    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5951    1.2110    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    2.1616    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.4873    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048   -0.3426    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6006   -0.8809    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 99  1  0
 40100  1  0
 43101  1  0
 43102  1  0
 43103  1  0
M  END


  Mrv0541 02241203552D          

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  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
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  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
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 40 39  1  0  0  0  0
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 43 33  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030382

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+

> <INCHI_KEY>
DYOSCPIQEYRQEO-LPHQIWJTSA-N

> <FORMULA>
C39H60O4

> <MOLECULAR_WEIGHT>
592.8913

> <EXACT_MASS>
592.449160408

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
75.45062988037229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
8.49

> <JCHEM_LOGP>
11.591332405

> <ALOGPS_LOGS>
-6.23

> <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>
191.24320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinol-6

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012299
     RDKit          3D
Ubiquinol-6
103103  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
  8 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 41  3  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 37 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 38 99  1  0
 40100  1  0
 43101  1  0
 43102  1  0
 43103  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.147 -22.446   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.481 -21.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.815 -22.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.482 -20.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.149 -21.677   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.482 -22.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.816 -21.678   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.149 -22.449   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.817 -20.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.483 -21.679   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.817 -22.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.151 -21.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.484 -22.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.151 -20.140   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.818 -21.681   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.152 -22.452   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.485 -21.682   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.819 -22.452   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.486 -20.142   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.153 -21.683   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.486 -22.453   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.820 -21.684   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.154 -22.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.821 -20.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.487 -21.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.821 -22.455   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.155 -21.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.488 -22.456   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.155 -20.145   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.822 -21.686   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.156 -22.457   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.489 -21.687   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.155 -23.997   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.823 -22.458   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.488 -24.767   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.822 -23.998   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      43.157 -21.688   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      43.157 -20.148   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      43.156 -24.768   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      44.490 -23.999   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      40.490 -20.147   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      40.488 -26.307   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      37.821 -24.766   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30                                                       
CONECT   29   27                                                            
CONECT   30   28   31                                                       
CONECT   31   32   33   30                                                  
CONECT   32   31   34   41                                                  
CONECT   33   31   35   43                                                  
CONECT   34   32   36   37                                                  
CONECT   35   33   36   42                                                  
CONECT   36   34   35   39                                                  
CONECT   37   38   34                                                       
CONECT   38   37                                                            
CONECT   39   40   36                                                       
CONECT   40   39                                                            
CONECT   41   32                                                            
CONECT   42   35                                                            
CONECT   43   33                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

COMPND    HMDB0012299
HETATM    1  C1  UNL     1     -11.288   0.979   2.711  1.00  0.00           C  
HETATM    2  O1  UNL     1     -11.313  -0.198   1.964  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.274  -0.658   1.170  1.00  0.00           C  
HETATM    4  C3  UNL     1     -10.150  -0.318  -0.170  1.00  0.00           C  
HETATM    5  O2  UNL     1     -11.128   0.518  -0.688  1.00  0.00           O  
HETATM    6  C4  UNL     1      -9.134  -0.763  -0.962  1.00  0.00           C  
HETATM    7  C5  UNL     1      -9.113  -0.345  -2.406  1.00  0.00           C  
HETATM    8  C6  UNL     1      -8.173  -1.589  -0.436  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.089  -2.123  -1.242  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.949  -1.352  -1.640  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.615  -0.138  -1.358  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.425   0.738  -0.497  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.361   0.441  -1.934  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.358   0.855  -0.894  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.127   1.430  -1.542  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.705   2.643  -1.307  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.437   3.526  -0.368  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.487   3.186  -1.971  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.199   2.283  -2.897  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.840   1.061  -2.507  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.372   0.707  -1.345  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.351   1.656  -0.223  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.954  -0.687  -1.187  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.419  -0.602  -0.937  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.896   0.082   0.252  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.680   1.162   0.242  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.117   1.734  -1.052  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.081   1.752   1.533  1.00  0.00           C  
HETATM   29  C27 UNL     1       6.583   1.763   1.746  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.181   0.423   1.726  1.00  0.00           C  
HETATM   31  C29 UNL     1       8.148   0.052   0.921  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.715   0.994  -0.047  1.00  0.00           C  
HETATM   33  C31 UNL     1       8.700  -1.355   0.973  1.00  0.00           C  
HETATM   34  C32 UNL     1      10.164  -1.225   1.308  1.00  0.00           C  
HETATM   35  C33 UNL     1      10.836  -2.551   1.391  1.00  0.00           C  
HETATM   36  C34 UNL     1      11.840  -2.836   0.598  1.00  0.00           C  
HETATM   37  C35 UNL     1      12.368  -1.880  -0.418  1.00  0.00           C  
HETATM   38  C36 UNL     1      12.492  -4.168   0.704  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.282  -1.945   0.920  1.00  0.00           C  
HETATM   40  O3  UNL     1      -7.324  -2.774   1.464  1.00  0.00           O  
HETATM   41  C38 UNL     1      -9.315  -1.487   1.711  1.00  0.00           C  
HETATM   42  O4  UNL     1      -9.396  -1.862   3.062  1.00  0.00           O  
HETATM   43  C39 UNL     1     -10.146  -3.062   3.302  1.00  0.00           C  
HETATM   44  H1  UNL     1     -11.400   1.904   2.074  1.00  0.00           H  
HETATM   45  H2  UNL     1     -12.220   0.983   3.344  1.00  0.00           H  
HETATM   46  H3  UNL     1     -10.430   1.087   3.374  1.00  0.00           H  
HETATM   47  H4  UNL     1     -11.118   0.816  -1.648  1.00  0.00           H  
HETATM   48  H5  UNL     1     -10.027  -0.745  -2.898  1.00  0.00           H  
HETATM   49  H6  UNL     1      -8.243  -0.751  -2.928  1.00  0.00           H  
HETATM   50  H7  UNL     1      -9.189   0.749  -2.421  1.00  0.00           H  
HETATM   51  H8  UNL     1      -6.692  -3.072  -0.714  1.00  0.00           H  
HETATM   52  H9  UNL     1      -7.595  -2.623  -2.146  1.00  0.00           H  
HETATM   53  H10 UNL     1      -5.232  -1.927  -2.319  1.00  0.00           H  
HETATM   54  H11 UNL     1      -6.826   0.284   0.415  1.00  0.00           H  
HETATM   55  H12 UNL     1      -5.783   1.593  -0.114  1.00  0.00           H  
HETATM   56  H13 UNL     1      -7.195   1.303  -1.104  1.00  0.00           H  
HETATM   57  H14 UNL     1      -3.880  -0.323  -2.557  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.691   1.302  -2.561  1.00  0.00           H  
HETATM   59  H16 UNL     1      -3.008  -0.006  -0.289  1.00  0.00           H  
HETATM   60  H17 UNL     1      -3.795   1.576  -0.179  1.00  0.00           H  
HETATM   61  H18 UNL     1      -1.579   0.799  -2.232  1.00  0.00           H  
HETATM   62  H19 UNL     1      -2.535   3.089   0.646  1.00  0.00           H  
HETATM   63  H20 UNL     1      -3.492   3.697  -0.717  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.983   4.536  -0.305  1.00  0.00           H  
HETATM   65  H22 UNL     1       0.148   3.746  -1.250  1.00  0.00           H  
HETATM   66  H23 UNL     1      -0.908   4.037  -2.617  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.872   2.944  -3.541  1.00  0.00           H  
HETATM   68  H25 UNL     1      -0.591   1.994  -3.692  1.00  0.00           H  
HETATM   69  H26 UNL     1       0.937   0.227  -3.276  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.979   2.550  -0.383  1.00  0.00           H  
HETATM   71  H28 UNL     1       1.842   1.129   0.658  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.342   1.855   0.178  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.448  -1.195  -0.327  1.00  0.00           H  
HETATM   74  H31 UNL     1       1.798  -1.261  -2.099  1.00  0.00           H  
HETATM   75  H32 UNL     1       3.943  -0.217  -1.856  1.00  0.00           H  
HETATM   76  H33 UNL     1       3.770  -1.685  -0.837  1.00  0.00           H  
HETATM   77  H34 UNL     1       3.599  -0.321   1.235  1.00  0.00           H  
HETATM   78  H35 UNL     1       4.256   2.144  -1.623  1.00  0.00           H  
HETATM   79  H36 UNL     1       5.719   1.014  -1.652  1.00  0.00           H  
HETATM   80  H37 UNL     1       5.786   2.597  -0.839  1.00  0.00           H  
HETATM   81  H38 UNL     1       4.687   2.800   1.638  1.00  0.00           H  
HETATM   82  H39 UNL     1       4.595   1.211   2.394  1.00  0.00           H  
HETATM   83  H40 UNL     1       6.757   2.162   2.790  1.00  0.00           H  
HETATM   84  H41 UNL     1       7.086   2.487   1.089  1.00  0.00           H  
HETATM   85  H42 UNL     1       6.805  -0.343   2.430  1.00  0.00           H  
HETATM   86  H43 UNL     1       7.936   1.395  -0.696  1.00  0.00           H  
HETATM   87  H44 UNL     1       9.482   0.492  -0.703  1.00  0.00           H  
HETATM   88  H45 UNL     1       9.253   1.848   0.412  1.00  0.00           H  
HETATM   89  H46 UNL     1       8.536  -1.884   0.018  1.00  0.00           H  
HETATM   90  H47 UNL     1       8.183  -1.903   1.809  1.00  0.00           H  
HETATM   91  H48 UNL     1      10.238  -0.734   2.299  1.00  0.00           H  
HETATM   92  H49 UNL     1      10.645  -0.613   0.547  1.00  0.00           H  
HETATM   93  H50 UNL     1      10.488  -3.270   2.109  1.00  0.00           H  
HETATM   94  H51 UNL     1      12.601  -0.881   0.049  1.00  0.00           H  
HETATM   95  H52 UNL     1      13.263  -2.274  -0.902  1.00  0.00           H  
HETATM   96  H53 UNL     1      11.625  -1.686  -1.226  1.00  0.00           H  
HETATM   97  H54 UNL     1      13.569  -4.088   0.457  1.00  0.00           H  
HETATM   98  H55 UNL     1      12.360  -4.620   1.723  1.00  0.00           H  
HETATM   99  H56 UNL     1      11.959  -4.840  -0.025  1.00  0.00           H  
HETATM  100  H57 UNL     1      -7.321  -3.076   2.409  1.00  0.00           H  
HETATM  101  H58 UNL     1      -9.919  -3.503   4.271  1.00  0.00           H  
HETATM  102  H59 UNL     1      -9.962  -3.777   2.470  1.00  0.00           H  
HETATM  103  H60 UNL     1     -11.237  -2.800   3.231  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5    6
CONECT    5   47
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   39
CONECT    9   10   51   52
CONECT   10   11   11   53
CONECT   11   12   13
CONECT   12   54   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   16   61
CONECT   16   17   18
CONECT   17   62   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   21   69
CONECT   21   22   23
CONECT   22   70   71   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   26   77
CONECT   26   27   28
CONECT   27   78   79   80
CONECT   28   29   81   82
CONECT   29   30   83   84
CONECT   30   31   31   85
CONECT   31   32   33
CONECT   32   86   87   88
CONECT   33   34   89   90
CONECT   34   35   91   92
CONECT   35   36   36   93
CONECT   36   37   38
CONECT   37   94   95   96
CONECT   38   97   98   99
CONECT   39   40   41   41
CONECT   40  100
CONECT   41   42
CONECT   42   43
CONECT   43  101  102  103
END

HMDB0012299
     RDKit          3D
Ubiquinol-6
103103  0  0  0  0  0  0  0  0999 V2000
  -11.2880    0.9790    2.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3130   -0.1976    1.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2740   -0.6579    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1499   -0.3176   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1275    0.5177   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337   -0.7629   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1130   -0.3447   -2.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1725   -1.5886   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Dihydroubiquinone	HMDB
Reduced ubiquinone	HMDB
Ubiquinol	HMDB
Ubiquinol(30)	HMDB

Molecular Formula

C₃₉H₆₀O₄

Average Mass

592.8913

Monoisotopic Mass

592.449160408

IUPAC Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

Traditional Name

ubiquinol-6

CAS Registry Number

5677-58-7

SMILES

COC1=C(O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C1OC

InChI Identifier

InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+

InChI Key

DYOSCPIQEYRQEO-LPHQIWJTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-Polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

2-polyprenyl-6-methoxyphenols

Alternative Parents

Substituents

2-polyprenyl-6-methoxyphenol
Polyprenylbenzoquinol
Sesterterpenoid
Prenylbenzoquinol
Ubiquinol skeleton
Methoxyphenol
O-dimethoxybenzene
Dimethoxybenzene
Anisole
Hydroquinone
M-cresol
Phenoxy compound
O-cresol
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

polyprenylhydroquinone (CHEBI:52970 )
ubiquinol (CHEBI:52970 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	8.49	ALOGPS
logP	11.59	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-4.7	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	19	ChemAxon
Refractivity	191.24 m³·mol⁻¹	ChemAxon
Polarizability	75.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018692	Succinic acid	Fumaric acid	Succinate dehydrogenase iron-sulfur subunit	Dehydrogenation	PathBank	31602464
MMDBr0019384	L-Lactic acid	Ubiquinol-6	Quinone-dependent D-lactate dehydrogenase	Dehydrogenation	PathBank	31602464

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0012299

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028922

KNApSAcK ID

Not Available

Chemspider ID

4710167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5813154

PDB ID

Not Available

ChEBI ID

52970

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ubiquinol-6 (MMDBc0030382)

MOL for #<Metabolite:0x00007f9238847278>

3D MOL for #<Metabolite:0x00007f9238847278>

3D SDF for #<Metabolite:0x00007f9238847278>

3D-SDF for #<Metabolite:0x00007f9238847278>

PDB for #<Metabolite:0x00007f9238847278>

3D PDB for #<Metabolite:0x00007f9238847278>

SMILES for #<Metabolite:0x00007f9238847278>

INCHI for #<Metabolite:0x00007f9238847278>

Structure for #<Metabolite:0x00007f9238847278>

3D Structure for #<Metabolite:0x00007f9238847278>