MiMeDB: Showing metabocard for 2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol (MMDBc0031891)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:53:28 UTC

Update Date

2022-08-31 18:25:47 UTC

Metabolite ID

MMDBc0031891

Metabolite Identification

Common Name

2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol

Description

2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol is involved in the ubiquinone biosynthesis pathway. It is a substrate of 2-methoxy-6-polyprenyl-1,4-benzoquinol methylase.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10221219202D          

 44 44  0  0  0  0            999 V2000
    3.1203   10.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   10.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    7.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    8.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    6.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    8.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    7.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    6.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -5.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -5.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -5.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -5.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1229   -6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -4.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   11.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   10.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 25 24  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 14  2  0  0  0  0
 29  3  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30  4  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32  6  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33  7  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 27  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40  8  1  0  0  0  0
 40 36  1  0  0  0  0
 43  1  1  0  0  0  0
 44 41  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  2  0  0  0  0
M  END


  Mrv0541 10221219202D          

 44 44  0  0  0  0            999 V2000
    3.1203   10.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   10.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    7.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    8.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    6.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    8.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    7.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    6.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -5.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -5.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -5.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -5.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1229   -6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -4.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   11.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   10.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 25 24  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 14  2  0  0  0  0
 29  3  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30  4  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32  6  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33  7  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 27  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40  8  1  0  0  0  0
 40 36  1  0  0  0  0
 43  1  1  0  0  0  0
 44 41  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031891

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=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(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O3/c1-31(2)25-26-36(7)23-13-21-34(5)19-11-17-32(3)15-10-16-33(4)18-12-20-35(6)22-14-24-37(8)27-28-38-29-39(42)30-40(44-9)41(38)43/h15,18-19,22-23,25,27,29-30,42-43H,10-14,16-17,20-21,24,26,28H2,1-9H3/b32-15+,33-18+,34-19+,35-22+,36-23+,37-27+

> <INCHI_KEY>
UYOTUQMGDWWWEX-KEZUSTJDSA-N

> <FORMULA>
C41H62O3

> <MOLECULAR_WEIGHT>
602.9292

> <EXACT_MASS>
602.46989585

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
76.49135176056923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol

> <ALOGPS_LOGP>
9.06

> <JCHEM_LOGP>
12.450727891333333

> <ALOGPS_LOGS>
-6.25

> <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>
198.94040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-12         0                                  
HETATM    1  C   UNK     0       5.825  19.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.492  19.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.159  14.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.827   9.806   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.494   5.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.162   0.566   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.829  -4.054   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.162 -13.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.492  15.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.159  11.346   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.827   6.726   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.494   2.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.162  -2.514   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.158  16.736   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.492  14.426   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.826  12.116   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.159   9.806   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.493   7.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.827   5.186   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.160   2.876   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.494   0.566   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.828  -1.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.162  -4.054   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.495  -6.364   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.829  -7.134   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.163  -9.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.829 -11.754   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.158  18.276   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.826  13.656   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.493   9.036   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.160   4.416   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.828  -0.204   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.495  -4.824   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.829  -8.674   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.163 -10.984   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.495 -10.984   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.495  -9.444   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.496 -11.754   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      19.162  -8.674   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      19.162 -11.754   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.824  18.276   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.157  20.586   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.491  18.276   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.157  19.046   0.000  0.00  0.00           C+0
CONECT    1   28   43                                                       
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   40                                                            
CONECT    9   14   15                                                       
CONECT   10   16   17                                                       
CONECT   11   18   19                                                       
CONECT   12   20   21                                                       
CONECT   13   22   23                                                       
CONECT   14    9   28                                                       
CONECT   15    9   29                                                       
CONECT   16   10   29                                                       
CONECT   17   10   30                                                       
CONECT   18   11   30                                                       
CONECT   19   11   31                                                       
CONECT   20   12   31                                                       
CONECT   21   12   32                                                       
CONECT   22   13   32                                                       
CONECT   23   13   33                                                       
CONECT   24   25   33                                                       
CONECT   25   24   34                                                       
CONECT   26   34   35                                                       
CONECT   27   35   36                                                       
CONECT   28    1    2   14                                                  
CONECT   29    3   15   16                                                  
CONECT   30    4   17   18                                                  
CONECT   31    5   19   20                                                  
CONECT   32    6   21   22                                                  
CONECT   33    7   23   24                                                  
CONECT   34   25   26   37                                                  
CONECT   35   26   27   38                                                  
CONECT   36   27   37   40                                                  
CONECT   37   34   36   39                                                  
CONECT   38   35                                                            
CONECT   39   37                                                            
CONECT   40    8   36                                                       
CONECT   41   44                                                            
CONECT   42   44                                                            
CONECT   43    1   44                                                       
CONECT   44   41   42   43                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₄₁H₆₂O₃

Average Mass

602.9292

Monoisotopic Mass

602.46989585

IUPAC Name

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol

Traditional Name

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol

CAS Registry Number

Not Available

SMILES

COC1=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(O)=C1

InChI Identifier

InChI=1S/C41H62O3/c1-31(2)25-26-36(7)23-13-21-34(5)19-11-17-32(3)15-10-16-33(4)18-12-20-35(6)22-14-24-37(8)27-28-38-29-39(42)30-40(44-9)41(38)43/h15,18-19,22-23,25,27,29-30,42-43H,10-14,16-17,20-21,24,26,28H2,1-9H3/b32-15+,33-18+,34-19+,35-22+,36-23+,37-27+

InChI Key

UYOTUQMGDWWWEX-KEZUSTJDSA-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
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Hydroquinone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00034 g/L	ALOGPS
logP	9.06	ALOGPS
logP	12.45	ChemAxon
logS	-6.2	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	20	ChemAxon
Refractivity	198.94 m³·mol⁻¹	ChemAxon
Polarizability	76.49 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_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1234259000-6152d454898b5af0077a	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0687930000-976694667a56ac0213fe	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1398630000-37a68803a18b1bfa0240	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1234259000-6152d454898b5af0077a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0687930000-976694667a56ac0213fe	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1398630000-37a68803a18b1bfa0240	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000009000-9d12b5d24fcea18e3d2c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0100079000-e32aab9dd091b8d52142	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00y0-2200190000-57e0ab5fa30bb3848f1f	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

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

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for 2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol (MMDBc0031891)

MOL for #<Metabolite:0x00007fecaf88e4a8>

3D MOL for #<Metabolite:0x00007fecaf88e4a8>

3D SDF for #<Metabolite:0x00007fecaf88e4a8>

3D-SDF for #<Metabolite:0x00007fecaf88e4a8>

PDB for #<Metabolite:0x00007fecaf88e4a8>

3D PDB for #<Metabolite:0x00007fecaf88e4a8>

SMILES for #<Metabolite:0x00007fecaf88e4a8>

INCHI for #<Metabolite:0x00007fecaf88e4a8>

Structure for #<Metabolite:0x00007fecaf88e4a8>

3D Structure for #<Metabolite:0x00007fecaf88e4a8>