MiMeDB: Showing metabocard for 2-Octaprenyl-6-methoxy-1,4-benzoquinol (MMDBc0031573)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:39:45 UTC

Update Date

2022-08-31 18:21:53 UTC

Metabolite ID

MMDBc0031573

Metabolite Identification

Common Name

2-Octaprenyl-6-methoxy-1,4-benzoquinol

Description

2-octaprenyl-6-methoxy-1,4-benzoquinol belongs to the class of Tetraterpenes. These are terpene molecules containing 10 consecutively linked isoprene units. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI

49852329
  Mrv0541 07091216122D          

122122  0  0  0  0            999 V2000
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    2.0930  -10.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2379    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

49852329
  Mrv0541 07091216122D          

122122  0  0  0  0            999 V2000
    2.0930   -8.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50121  1  0  0  0  0
 50122  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031573

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC1=C([H])C(=C(O[H])C(OC([H])([H])[H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+

> <INCHI_KEY>
CZFRMASEEPTBAQ-MYCGWMCTSA-N

> <FORMULA>
C47H72O3

> <MOLECULAR_WEIGHT>
685.0728

> <EXACT_MASS>
684.54814617

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
89.18624549123115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-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]benzene-1,4-diol

> <ALOGPS_LOGP>
9.57

> <JCHEM_LOGP>
14.555010831333332

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.631312969719481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.732086351183144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905031037288307

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
227.34400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-2-octaprenylquinol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 49852329                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-12         0                                  
HETATM    1  O   UNK     0       3.907 -16.170   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.907 -19.250   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.242 -19.250   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.244   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.577  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.244   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.577  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.911   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.910   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.911   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.909  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.909  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.578   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.243  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.579  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.910   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.578   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.245  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.576  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.243  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.579  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.245   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.242 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.242 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.576  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.577   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.913  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.913  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.244   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.909  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.908 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.246  16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.911  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.242  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.246  17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.908 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.574 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.579  16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.574 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.574 -16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.580  18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.241 -16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.580  20.020   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.908 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.241 -18.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.908 -18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.574 -19.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.914  20.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.246  20.790   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.907 -20.790   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      17.571   1.413   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      18.184   2.476   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      14.903  -3.207   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      15.517  -2.144   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      16.917   4.747   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      16.304   3.684   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      14.250   0.127   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.636  -0.936   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      20.238   6.033   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      20.852   7.096   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      19.585   9.367   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      18.971   8.304   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.236  -7.827   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.850  -6.764   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.583  -4.493   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.969  -5.556   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      22.905  10.653   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      23.519  11.716   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      16.737  -0.477   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      19.405   4.143   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      14.070  -5.098   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      22.252  13.988   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      21.639  12.924   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      22.072   8.763   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.915  -9.113   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.302 -10.176   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.568 -12.447   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.182 -11.384   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.402  -9.718   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      15.054   3.137   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.750   2.787   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.099   1.483   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      24.740  13.383   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      17.721   7.757   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      16.417   7.408   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      16.767   6.103   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.387  -1.483   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.082  -1.833   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.432  -3.137   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      25.573  15.273   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      26.187  16.336   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      20.389  12.377   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      19.085  12.028   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      19.434  10.723   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.719  -6.103   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.415  -6.453   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.764  -7.757   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      24.920  18.608   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      24.306  17.545   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.735 -14.338   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.248 -13.733   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.634 -14.796   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      23.056  16.997   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      21.752  16.648   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      22.101  15.344   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.052 -10.723   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.747 -11.073   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.097 -12.377   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      27.407  18.003   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.735 -16.463   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.574 -20.205   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      28.391  19.964   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      28.741  21.268   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      27.436  21.617   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      25.724  21.617   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      24.419  21.268   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      24.769  19.964   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.080 -16.648   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       9.242 -20.205   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.952 -20.790   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.907 -21.745   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.862 -20.790   0.000  0.00  0.00           H+0
CONECT    1   42  118                                                       
CONECT    2   45   50                                                       
CONECT    3   46  119                                                       
CONECT    4    6    9   51   52                                             
CONECT    5    7   14   53   54                                             
CONECT    6    4   17   55   56                                             
CONECT    7    5   16   57   58                                             
CONECT    8   10   13   59   60                                             
CONECT    9    4   16   26                                                  
CONECT   10    8   22   61   62                                             
CONECT   11   12   19   63   64                                             
CONECT   12   11   20   65   66                                             
CONECT   13    8   17   29                                                  
CONECT   14    5   20   30                                                  
CONECT   15   18   21   67   68                                             
CONECT   16    7    9   69                                                  
CONECT   17    6   13   70                                                  
CONECT   18   15   22   33                                                  
CONECT   19   11   25   34                                                  
CONECT   20   12   14   71                                                  
CONECT   21   15   27   72   73                                             
CONECT   22   10   18   74                                                  
CONECT   23   24   25   75   76                                             
CONECT   24   23   31   77   78                                             
CONECT   25   19   23   79                                                  
CONECT   26    9   80   81   82                                             
CONECT   27   21   28   83                                                  
CONECT   28   27   32   38                                                  
CONECT   29   13   84   85   86                                             
CONECT   30   14   87   88   89                                             
CONECT   31   24   36   39                                                  
CONECT   32   28   35   90   91                                             
CONECT   33   18   92   93   94                                             
CONECT   34   19   95   96   97                                             
CONECT   35   32   41   98   99                                             
CONECT   36   31   37  100                                                  
CONECT   37   36   40  101  102                                             
CONECT   38   28  103  104  105                                             
CONECT   39   31  106  107  108                                             
CONECT   40   37   42   44                                                  
CONECT   41   35   43  109                                                  
CONECT   42    1   40   45                                                  
CONECT   43   41   48   49                                                  
CONECT   44   40   46  110                                                  
CONECT   45    2   42   47                                                  
CONECT   46    3   44   47                                                  
CONECT   47   45   46  111                                                  
CONECT   48   43  112  113  114                                             
CONECT   49   43  115  116  117                                             
CONECT   50    2  120  121  122                                             
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   41                                                            
CONECT  110   44                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118    1                                                            
CONECT  119    3                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  244    0
END

Synonyms

Value	Source
2-Methoxy-6-all-trans-octaprenyl-1,4-benzoquinol	ChEBI
2-Octaprenyl-6-methoxy-1,4-benzoquinol	ChEBI
6-Methoxy-2-octaprenylquinol	ChEBI

Molecular Formula

C₄₇H₇₂O₃

Average Mass

685.0728

Monoisotopic Mass

684.54814617

IUPAC Name

2-methoxy-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]benzene-1,4-diol

Traditional Name

6-methoxy-2-octaprenylquinol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(O[H])C(OC([H])([H])[H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+

InChI Key

CZFRMASEEPTBAQ-MYCGWMCTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Polyprenyl quinols

Alternative Parents

Substituents

Tetraterpenoid
2-polyprenyl-6-methoxyphenol
Polyprenylbenzoquinol
Polyprenylphenol
Methoxyphenol
Anisole
Hydroquinone
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

polyprenylhydroquinone (CHEBI:60655 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	9.57	ALOGPS
logP	14.56	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	227.34 m³·mol⁻¹	ChemAxon
Polarizability	89.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0322129000-00e9dd4c8ebd79b2296d	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7i-1757975000-f9e82632c52857a482ee	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5a-2475952000-a487a42f019ee5849295	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000009000-61a2783a089edc6cdd98	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000009000-ab1554d5ffef09769e2b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00r2-2200039000-deb9347e6e9c23a721df	2019-02-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0006999	2-Octaprenyl-6-methoxyphenol	2-Octaprenyl-6-methoxy-1,4-benzoquinol	Not Available	2-octaprenyl-6-methoxyphenol hydroxylase (anaerobic)	VMH	30371894
MMDBr0008470	2-Octaprenyl-6-methoxyphenol	2-Octaprenyl-6-methoxy-1,4-benzoquinol	Not Available	2-octaprenyl-6-methoxyphenol hydroxylase	VMH	30371894
MMDBr0018679	Hydrogen Ion	NADP	2-octaprenyl-6-methoxyphenol hydroxylase	Hydroxylation	PathBank	31602464
MMDBr0018680	S-Adenosylmethionine	Hydrogen Ion	Ubiquinone/menaquinone biosynthesis C-methyltransferase UbiE	Methylation	PathBank	31602464
MMDBr0019215	S-Adenosylmethionine	Hydrogen Ion	Ubiquinone/menaquinone biosynthesis C-methyltransferase UbiE	Methylation	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	Proteobacteria	138	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	232	Human feces; Human pleural fluid plaque; Pig ; Human ; Human stool; Human subgingival plaque; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	98	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	73	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque; Human stool	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	6	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Tenericutes	2	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

OCTAPRENYL-METHOXY-BENZOQUINONE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49852329

PDB ID

Not Available

ChEBI ID

60655

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for 2-Octaprenyl-6-methoxy-1,4-benzoquinol (MMDBc0031573)

MOL for #<Metabolite:0x000055c799212648>

3D MOL for #<Metabolite:0x000055c799212648>

3D SDF for #<Metabolite:0x000055c799212648>

3D-SDF for #<Metabolite:0x000055c799212648>

PDB for #<Metabolite:0x000055c799212648>

3D PDB for #<Metabolite:0x000055c799212648>

SMILES for #<Metabolite:0x000055c799212648>

INCHI for #<Metabolite:0x000055c799212648>

Structure for #<Metabolite:0x000055c799212648>

3D Structure for #<Metabolite:0x000055c799212648>