MiMeDB: Showing metabocard for 2-methoxy-6-(all-trans-octaprenyl)phenol (MMDBc0031890)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:53:26 UTC

Update Date

2022-08-31 18:25:47 UTC

Metabolite ID

MMDBc0031890

Metabolite Identification

Common Name

2-methoxy-6-(all-trans-octaprenyl)phenol

Description

2-methoxy-6-(all-trans-octaprenyl)phenol is involved in the ubiquinol-8 biosynthesis pathway. It is a substrate for the 2-octaprenyl-6-methoxyphenol hydroxylase that catalyses the following reaction: 2-methoxy-6-(all-trans-octaprenyl)phenol + NADPH + oxygen + H+ => 2-methoxy-6-all trans-octaprenyl-2-methoxy-1,4-benzoquinol + NADP+ + H2O

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10221219202D          

 42 42  0  0  0  0            999 V2000
    4.6691    7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    5.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    8.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 14 21  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 19 25  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 23 29  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  2  0  0  0  0
 27 32  1  0  0  0  0
 33 37  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
 37 36  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  2  0  0  0  0
 34 41  1  0  0  0  0
 42 39  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
M  END


  Mrv0541 10221219202D          

 42 42  0  0  0  0            999 V2000
    4.6691    7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    5.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    8.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 14 21  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 19 25  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 23 29  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  2  0  0  0  0
 27 32  1  0  0  0  0
 33 37  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
 37 36  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  2  0  0  0  0
 34 41  1  0  0  0  0
 42 39  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031890

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/c1-30(2)14-15-31(3)16-17-32(4)18-19-33(5)20-21-34(6)22-23-35(7)24-25-36(8)26-27-37(9)28-29-38-12-11-13-39(42-10)40(38)41/h11-14,16,18,20,22,24,26,28,41H,15,17,19,21,23,25,27,29H2,1-10H3/b31-16+,32-18+,33-20+,34-22+,35-24+,36-26+,37-28+

> <INCHI_KEY>
CSWHQXJYVAFCED-KBSPPPJMSA-N

> <FORMULA>
C40H58O2

> <MOLECULAR_WEIGHT>
570.8873

> <EXACT_MASS>
570.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.59793719670128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-6-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]phenol

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
11.746595498000001

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.788458249131034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153651452715

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
193.15610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-6-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]phenol

> <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       8.716  14.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.048   5.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.049   7.972   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.049   9.512   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.716   7.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.382  12.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.716  11.822   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.382  14.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.716  10.282   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.382   7.972   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.382   9.512   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.048  10.282   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.048   7.202   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.047  14.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.381  16.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.715  14.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.048  14.902   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.381  14.902   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.714  10.282   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.620  12.592   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.047  12.592   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.714  11.822   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.381   7.202   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.714   7.202   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.047   9.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.047   7.972   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.047   3.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.714   5.662   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.381   5.662   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.047   4.892   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.047   0.272   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.381   2.582   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.381   1.042   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.716   1.042   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.382  -1.268   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.048   1.042   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.715   0.272   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.382   0.272   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.383  -2.038   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.716  -2.038   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.049   0.272   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.049  -1.268   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2   13                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8   17    1    6                                                  
CONECT    9    4    7   11                                                  
CONECT   10    5   11   13                                                  
CONECT   11    9   10   12                                                  
CONECT   12   11                                                            
CONECT   13    2   10                                                       
CONECT   14   18   21                                                       
CONECT   15   18                                                            
CONECT   16   17   18                                                       
CONECT   17    8   16                                                       
CONECT   18   14   15   16                                                  
CONECT   19   22   25                                                       
CONECT   20   22                                                            
CONECT   21   14   22                                                       
CONECT   22   19   20   21                                                  
CONECT   23   26   29                                                       
CONECT   24   26                                                            
CONECT   25   19   26                                                       
CONECT   26   23   24   25                                                  
CONECT   27   30   32                                                       
CONECT   28   30                                                            
CONECT   29   23   30                                                       
CONECT   30   27   28   29                                                  
CONECT   31   33                                                            
CONECT   32   27   33                                                       
CONECT   33   37   31   32                                                  
CONECT   34   38   41                                                       
CONECT   35   38                                                            
CONECT   36   37   38                                                       
CONECT   37   33   36                                                       
CONECT   38   34   35   36                                                  
CONECT   39   42                                                            
CONECT   40   42                                                            
CONECT   41   34   42                                                       
CONECT   42   39   40   41                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₄₀H₅₈O₂

Average Mass

570.8873

Monoisotopic Mass

570.4436811

IUPAC Name

2-methoxy-6-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]phenol

Traditional Name

2-methoxy-6-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]phenol

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)CC=C(C)C)=C1O

InChI Identifier

InChI=1S/C40H58O2/c1-30(2)14-15-31(3)16-17-32(4)18-19-33(5)20-21-34(6)22-23-35(7)24-25-36(8)26-27-37(9)28-29-38-12-11-13-39(42-10)40(38)41/h11-14,16,18,20,22,24,26,28,41H,15,17,19,21,23,25,27,29H2,1-10H3/b31-16+,32-18+,33-20+,34-22+,35-24+,36-26+,37-28+

InChI Key

CSWHQXJYVAFCED-KBSPPPJMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
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	0.00033 g/L	ALOGPS
logP	8.92	ALOGPS
logP	11.75	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	193.16 m³·mol⁻¹	ChemAxon
Polarizability	72.6 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	splash10-00fr-0443390000-e2611ffacd6bcc7489d9	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-1955520000-784bc318b97421df8e6f	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2937520000-44966b6def682f990704	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-0443390000-e2611ffacd6bcc7489d9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-1955520000-784bc318b97421df8e6f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2937520000-44966b6def682f990704	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-33b0abfce05062e92c9d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-28ae1f4f1bc610a02267	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-0311190000-87e8ca04162634b98b69	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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 2-methoxy-6-(all-trans-octaprenyl)phenol (MMDBc0031890)

MOL for #<Metabolite:0x00007fecc401b338>

3D MOL for #<Metabolite:0x00007fecc401b338>

3D SDF for #<Metabolite:0x00007fecc401b338>

3D-SDF for #<Metabolite:0x00007fecc401b338>

PDB for #<Metabolite:0x00007fecc401b338>

3D PDB for #<Metabolite:0x00007fecc401b338>

SMILES for #<Metabolite:0x00007fecc401b338>

INCHI for #<Metabolite:0x00007fecc401b338>

Structure for #<Metabolite:0x00007fecc401b338>

3D Structure for #<Metabolite:0x00007fecc401b338>