MiMeDB: Showing metabocard for 6-Methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol (MMDBc0031889)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:53:24 UTC

Update Date

2022-08-31 18:25:46 UTC

Metabolite ID

MMDBc0031889

Metabolite Identification

Common Name

6-Methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol

Description

6-Methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol is involved in the ubiquinol-8 biosynthesis pathway. It is a substrate of 2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone hydroxylase that catalyses the following reaction:‚Üµ6-methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol + a reduced electron acceptor + oxygen => 3-demethylubiquinol-8 + an oxidized electron acceptor + H2O

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10221219202D          

 49 49  0  0  0  0            999 V2000
   -9.5322   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2467   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    5.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    7.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    9.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   12.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    5.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    8.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    5.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    7.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    8.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    9.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   12.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5322   -2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    4.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    7.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    9.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   12.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   12.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   13.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    9.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   10.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5322   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177   -4.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -6.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
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 34  8  1  0  0  0  0
 35 26  1  0  0  0  0
 35 34  2  0  0  0  0
 36 27  2  0  0  0  0
 36 34  1  0  0  0  0
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 38 35  1  0  0  0  0
 38 37  2  0  0  0  0
 39 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41  9  1  0  0  0  0
 41 37  1  0  0  0  0
 44  1  1  0  0  0  0
 45 42  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  2  0  0  0  0
 48 42  1  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 49 48  2  0  0  0  0
M  END


  Mrv0541 10221219202D          

 49 49  0  0  0  0            999 V2000
   -9.5322   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2467   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    5.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    7.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    9.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   12.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    5.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    8.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    5.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    7.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    8.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    9.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   12.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5322   -2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    4.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    7.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    9.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   12.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   12.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   13.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    9.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   10.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5322   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177   -4.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8177   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -6.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 26 25  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 15  2  0  0  0  0
 29  3  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30  4  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31  5  1  0  0  0  0
 31 20  1  0  0  0  0
 31 21  2  0  0  0  0
 32  6  1  0  0  0  0
 32 22  1  0  0  0  0
 32 23  2  0  0  0  0
 33  7  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34  8  1  0  0  0  0
 35 26  1  0  0  0  0
 35 34  2  0  0  0  0
 36 27  2  0  0  0  0
 36 34  1  0  0  0  0
 37 27  1  0  0  0  0
 38 35  1  0  0  0  0
 38 37  2  0  0  0  0
 39 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41  9  1  0  0  0  0
 41 37  1  0  0  0  0
 44  1  1  0  0  0  0
 45 42  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  2  0  0  0  0
 48 42  1  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 49 48  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031889

> <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)C\C=C(/C)CC=C(C)C)=C(C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O3/c1-34(2)27-28-41(9)30-29-39(7)25-15-23-37(5)21-13-19-35(3)17-12-18-36(4)20-14-22-38(6)24-16-26-40(8)31-32-43-42(10)44(47)33-45(49-11)46(43)48/h17,20-21,24-25,27,30-31,33,47-48H,12-16,18-19,22-23,26,28-29,32H2,1-11H3/b35-17+,36-20+,37-21+,38-24+,39-25+,40-31+,41-30+

> <INCHI_KEY>
CRUUXCIHJFUTIZ-WZVGXJGASA-N

> <FORMULA>
C46H70O3

> <MOLECULAR_WEIGHT>
671.0462

> <EXACT_MASS>
670.532496106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
85.91436427634542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,25E)-3,7,11,15,19,23,26,29-octamethyltriaconta-2,6,10,14,18,22,25,28-octaen-1-yl]benzene-1,4-diol

> <ALOGPS_LOGP>
9.24

> <JCHEM_LOGP>
14.179294890666664

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.810464979687138

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.981505043321015

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894733108420975

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
223.18320000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,25E)-3,7,11,15,19,23,26,29-octamethyltriaconta-2,6,10,14,18,22,25,28-octaen-1-yl]benzene-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     -17.793  -6.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -19.127  -4.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.460   0.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.792   4.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.125   9.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.458  13.995   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.790  18.615   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.123  23.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.545  20.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.460  -2.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.792   1.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.125   6.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.458  10.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.790  15.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.460  -4.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.126  -2.175   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.792   0.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.459   2.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.125   4.755   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.791   7.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.458   9.375   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.124  11.685   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.790  13.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.457  16.305   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.123  18.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.123  20.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.878  22.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.793  -5.255   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.126  -0.635   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.459   3.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.791   8.605   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.124  13.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.457  17.845   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.789  22.465   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.789  20.925   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.456  23.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.878  20.925   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.456  20.155   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.456  24.775   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.456  18.615   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.212  20.155   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -15.126  -9.875   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.793  -9.875   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.460  -7.565   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.460  -9.105   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.125  -9.105   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.459 -11.415   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.792  -9.105   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.459  -9.875   0.000  0.00  0.00           C+0
CONECT    1   28   44                                                       
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   41                                                            
CONECT   10   15   16                                                       
CONECT   11   17   18                                                       
CONECT   12   19   20                                                       
CONECT   13   21   22                                                       
CONECT   14   23   24                                                       
CONECT   15   10   28                                                       
CONECT   16   10   29                                                       
CONECT   17   11   29                                                       
CONECT   18   11   30                                                       
CONECT   19   12   30                                                       
CONECT   20   12   31                                                       
CONECT   21   13   31                                                       
CONECT   22   13   32                                                       
CONECT   23   14   32                                                       
CONECT   24   14   33                                                       
CONECT   25   26   33                                                       
CONECT   26   25   35                                                       
CONECT   27   36   37                                                       
CONECT   28    1    2   15                                                  
CONECT   29    3   16   17                                                  
CONECT   30    4   18   19                                                  
CONECT   31    5   20   21                                                  
CONECT   32    6   22   23                                                  
CONECT   33    7   24   25                                                  
CONECT   34    8   35   36                                                  
CONECT   35   26   34   38                                                  
CONECT   36   27   34   39                                                  
CONECT   37   27   38   41                                                  
CONECT   38   35   37   40                                                  
CONECT   39   36                                                            
CONECT   40   38                                                            
CONECT   41    9   37                                                       
CONECT   42   45   48                                                       
CONECT   43   45                                                            
CONECT   44    1   45                                                       
CONECT   45   42   43   44                                                  
CONECT   46   49                                                            
CONECT   47   49                                                            
CONECT   48   42   49                                                       
CONECT   49   46   47   48                                                  
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

Synonyms

Not Available

Molecular Formula

C₄₆H₇₀O₃

Average Mass

671.0462

Monoisotopic Mass

670.532496106

IUPAC Name

5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,25E)-3,7,11,15,19,23,26,29-octamethyltriaconta-2,6,10,14,18,22,25,28-octaen-1-yl]benzene-1,4-diol

Traditional Name

5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,25E)-3,7,11,15,19,23,26,29-octamethyltriaconta-2,6,10,14,18,22,25,28-octaen-1-yl]benzene-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)C\C=C(/C)CC=C(C)C)=C(C)C(O)=C1

InChI Identifier

InChI=1S/C46H70O3/c1-34(2)27-28-41(9)30-29-39(7)25-15-23-37(5)21-13-19-35(3)17-12-18-36(4)20-14-22-38(6)24-16-26-40(8)31-32-43-42(10)44(47)33-45(49-11)46(43)48/h17,20-21,24-25,27,30-31,33,47-48H,12-16,18-19,22-23,26,28-29,32H2,1-11H3/b35-17+,36-20+,37-21+,38-24+,39-25+,40-31+,41-30+

InChI Key

CRUUXCIHJFUTIZ-WZVGXJGASA-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
O-cresol
M-cresol
Hydroquinone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Toluene
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	0.00028 g/L	ALOGPS
logP	9.24	ALOGPS
logP	14.18	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	9.98	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	22	ChemAxon
Refractivity	223.18 m³·mol⁻¹	ChemAxon
Polarizability	85.91 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	splash10-00di-0221229000-fc661d3ce4b8ec708206	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-0697784000-61ea24af909b8f4eaeaa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1299-0497741000-99e4dc3be0546c0018d9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000009000-7ec3740028f154d9651f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000009000-30798e5bd8328f980a0d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-2400079000-a2f5bffa69a3a8b673c0	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)		2022-08-20	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

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

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

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 6-Methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol (MMDBc0031889)

MOL for #<Metabolite:0x00007fecec0524c8>

3D MOL for #<Metabolite:0x00007fecec0524c8>

3D SDF for #<Metabolite:0x00007fecec0524c8>

3D-SDF for #<Metabolite:0x00007fecec0524c8>

PDB for #<Metabolite:0x00007fecec0524c8>

3D PDB for #<Metabolite:0x00007fecec0524c8>

SMILES for #<Metabolite:0x00007fecec0524c8>

INCHI for #<Metabolite:0x00007fecec0524c8>

Structure for #<Metabolite:0x00007fecec0524c8>

3D Structure for #<Metabolite:0x00007fecec0524c8>