MiMeDB: Showing metabocard for 2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone (MMDBc0032983)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:29:55 UTC

Update Date

2022-08-31 21:54:53 UTC

Metabolite ID

MMDBc0032983

Metabolite Identification

Common Name

2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone

Description

2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Based on a literature review a significant number of articles have been published on 2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone.

Structure

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


  Mrv0541 02231220522D          

 41 41  0  0  0  0            999 V2000
   17.0141   -7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7297   -7.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4453   -7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1568   -7.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4453   -8.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8724   -7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1587   -7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8743   -7.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5899   -7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3013   -7.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5899   -8.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3003   -7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159   -7.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315   -7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4431   -7.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315   -8.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1833   -5.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -7.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 12  1  0  0  0  0
 10  1  1  0  0  0  0
  4  6  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  2  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
  3  4  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  0  0  0  0
 13 14  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  2  0  0  0  0
 14 15  1  0  0  0  0
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 28 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
  9 11  1  0  0  0  0
 19 21  1  0  0  0  0
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 36 40  2  0  0  0  0
 39 41  1  0  0  0  0
 36 38  1  0  0  0  0
 31 22  1  0  0  0  0
M  END

HMDB0006819
     RDKit          3D
2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone
 97 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02231220522D          

 41 41  0  0  0  0            999 V2000
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    6.2989   -7.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4828   -7.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -8.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -6.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -6.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -7.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -5.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -7.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 12  1  0  0  0  0
 10  1  1  0  0  0  0
  4  6  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  2  0  0  0  0
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  3  4  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  0  0  0  0
 13 14  2  0  0  0  0
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  7  8  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 15  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
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  2  3  2  0  0  0  0
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  9 11  1  0  0  0  0
 19 21  1  0  0  0  0
 31 32  1  0  0  0  0
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 36 40  2  0  0  0  0
 39 41  1  0  0  0  0
 36 38  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032983

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+

> <INCHI_KEY>
RLVSEUWSBSQQOE-NSUIJKAQSA-N

> <FORMULA>
C38H56O3

> <MOLECULAR_WEIGHT>
560.8494

> <EXACT_MASS>
560.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
70.84599353078188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.47

> <JCHEM_LOGP>
10.923101483

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.941732563557345

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
184.67620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006819
     RDKit          3D
2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone
 97 97  0  0  0  0  0  0  0  0999 V2000
  -11.7795    0.6726   -3.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      31.760 -14.836   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.095 -14.066   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.431 -14.836   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.759 -14.066   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.431 -16.376   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.095 -14.836   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.430 -14.836   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.765 -14.066   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.101 -14.836   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.429 -14.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.101 -16.376   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.094 -14.836   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.430 -14.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.765 -14.836   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.094 -14.066   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.765 -16.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.759 -14.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.094 -14.066   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.430 -14.836   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.758 -14.066   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.430 -16.376   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.422 -14.836   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.758 -14.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.094 -14.836   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.422 -14.066   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.094 -16.376   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.431 -14.066   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.767 -14.836   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.095 -14.066   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.767 -16.376   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.083 -14.071   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.809 -14.823   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.083 -12.579   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.501 -14.071   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.809 -16.316   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.809 -11.832   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.410 -11.812   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.501 -12.579   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.167 -14.836   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.809 -10.301   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.848 -14.071   0.000  0.00  0.00           C+0
CONECT    1   10    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    5    2                                                  
CONECT    4    6    3                                                       
CONECT    5    3                                                            
CONECT    6    4   27                                                       
CONECT    7    8   15                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    1    9                                                       
CONECT   11    9                                                            
CONECT   12   20   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    7                                                       
CONECT   16   14                                                            
CONECT   17   25   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   12   19                                                       
CONECT   21   19                                                            
CONECT   22   23   31                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   17                                                       
CONECT   26   24                                                            
CONECT   27    6   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   32   33   22                                                  
CONECT   32   31   34   35                                                  
CONECT   33   31   36   37                                                  
CONECT   34   32   38   39                                                  
CONECT   35   32                                                            
CONECT   36   33   40   38                                                  
CONECT   37   33                                                            
CONECT   38   34   36                                                       
CONECT   39   34   41                                                       
CONECT   40   36                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

COMPND    HMDB0006819
HETATM    1  C1  UNL     1     -11.779   0.673  -3.138  1.00  0.00           C  
HETATM    2  O1  UNL     1     -11.967  -0.225  -2.067  1.00  0.00           O  
HETATM    3  C2  UNL     1     -11.543   0.149  -0.803  1.00  0.00           C  
HETATM    4  C3  UNL     1     -12.185   1.141  -0.160  1.00  0.00           C  
HETATM    5  C4  UNL     1     -11.774   1.567   1.169  1.00  0.00           C  
HETATM    6  O2  UNL     1     -12.374   2.499   1.776  1.00  0.00           O  
HETATM    7  C5  UNL     1     -10.627   0.886   1.814  1.00  0.00           C  
HETATM    8  C6  UNL     1     -10.209   1.312   3.171  1.00  0.00           C  
HETATM    9  C7  UNL     1      -9.982  -0.083   1.215  1.00  0.00           C  
HETATM   10  C8  UNL     1      -8.854  -0.781   1.802  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.587  -0.711   1.023  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.429  -0.280   1.487  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.389   0.176   2.924  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.171  -0.190   0.694  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.153  -1.108   1.362  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.852  -1.077   0.689  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.756  -0.745   1.348  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.798  -0.389   2.808  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.420  -0.685   0.702  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.518  -1.043  -0.765  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.794  -0.973  -1.432  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.336  -2.013  -2.033  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.604  -3.336  -2.055  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.649  -2.007  -2.689  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.477  -0.781  -2.661  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.916  -0.288  -1.362  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.836   0.922  -0.854  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.224   2.015  -1.649  1.00  0.00           C  
HETATM   29  C27 UNL     1       4.362   1.212   0.541  1.00  0.00           C  
HETATM   30  C28 UNL     1       5.443   2.266   0.437  1.00  0.00           C  
HETATM   31  C29 UNL     1       6.569   1.818  -0.423  1.00  0.00           C  
HETATM   32  C30 UNL     1       7.808   1.710   0.070  1.00  0.00           C  
HETATM   33  C31 UNL     1       8.110   2.027   1.478  1.00  0.00           C  
HETATM   34  C32 UNL     1       8.896   1.253  -0.869  1.00  0.00           C  
HETATM   35  C33 UNL     1       9.446  -0.049  -0.259  1.00  0.00           C  
HETATM   36  C34 UNL     1      10.516  -0.524  -1.157  1.00  0.00           C  
HETATM   37  C35 UNL     1      11.761  -0.725  -0.783  1.00  0.00           C  
HETATM   38  C36 UNL     1      12.281  -0.515   0.566  1.00  0.00           C  
HETATM   39  C37 UNL     1      12.731  -1.208  -1.838  1.00  0.00           C  
HETATM   40  C38 UNL     1     -10.420  -0.494  -0.136  1.00  0.00           C  
HETATM   41  O3  UNL     1      -9.843  -1.417  -0.765  1.00  0.00           O  
HETATM   42  H1  UNL     1     -10.701   0.888  -3.260  1.00  0.00           H  
HETATM   43  H2  UNL     1     -12.212   0.281  -4.088  1.00  0.00           H  
HETATM   44  H3  UNL     1     -12.266   1.653  -2.860  1.00  0.00           H  
HETATM   45  H4  UNL     1     -13.020   1.619  -0.656  1.00  0.00           H  
HETATM   46  H5  UNL     1      -9.263   1.904   3.152  1.00  0.00           H  
HETATM   47  H6  UNL     1     -10.968   2.030   3.572  1.00  0.00           H  
HETATM   48  H7  UNL     1     -10.113   0.453   3.872  1.00  0.00           H  
HETATM   49  H8  UNL     1      -9.089  -1.873   1.939  1.00  0.00           H  
HETATM   50  H9  UNL     1      -8.637  -0.416   2.832  1.00  0.00           H  
HETATM   51  H10 UNL     1      -7.582  -1.036  -0.024  1.00  0.00           H  
HETATM   52  H11 UNL     1      -5.367   0.431   3.234  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.762  -0.620   3.589  1.00  0.00           H  
HETATM   54  H13 UNL     1      -7.046   1.065   3.004  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.792   0.852   0.641  1.00  0.00           H  
HETATM   56  H15 UNL     1      -5.369  -0.510  -0.330  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.096  -0.924   2.445  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.615  -2.138   1.253  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.774  -1.323  -0.354  1.00  0.00           H  
HETATM   60  H19 UNL     1      -2.228  -1.233   3.391  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.447   0.485   3.000  1.00  0.00           H  
HETATM   62  H21 UNL     1      -0.798  -0.189   3.221  1.00  0.00           H  
HETATM   63  H22 UNL     1       0.290  -1.333   1.248  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.002   0.344   0.745  1.00  0.00           H  
HETATM   65  H24 UNL     1      -0.966  -2.017  -0.952  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.216  -0.267  -1.198  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.301  -0.036  -1.430  1.00  0.00           H  
HETATM   68  H27 UNL     1       1.136  -4.000  -2.757  1.00  0.00           H  
HETATM   69  H28 UNL     1       0.694  -3.765  -1.059  1.00  0.00           H  
HETATM   70  H29 UNL     1      -0.423  -3.240  -2.454  1.00  0.00           H  
HETATM   71  H30 UNL     1       2.428  -2.273  -3.780  1.00  0.00           H  
HETATM   72  H31 UNL     1       3.256  -2.905  -2.367  1.00  0.00           H  
HETATM   73  H32 UNL     1       3.004  -0.022  -3.322  1.00  0.00           H  
HETATM   74  H33 UNL     1       4.438  -1.029  -3.236  1.00  0.00           H  
HETATM   75  H34 UNL     1       4.398  -1.028  -0.670  1.00  0.00           H  
HETATM   76  H35 UNL     1       2.617   1.696  -2.483  1.00  0.00           H  
HETATM   77  H36 UNL     1       4.052   2.712  -1.918  1.00  0.00           H  
HETATM   78  H37 UNL     1       2.618   2.620  -0.900  1.00  0.00           H  
HETATM   79  H38 UNL     1       3.506   1.661   1.087  1.00  0.00           H  
HETATM   80  H39 UNL     1       4.754   0.304   0.999  1.00  0.00           H  
HETATM   81  H40 UNL     1       5.829   2.411   1.470  1.00  0.00           H  
HETATM   82  H41 UNL     1       5.022   3.234   0.053  1.00  0.00           H  
HETATM   83  H42 UNL     1       6.420   1.564  -1.483  1.00  0.00           H  
HETATM   84  H43 UNL     1       7.893   3.099   1.711  1.00  0.00           H  
HETATM   85  H44 UNL     1       9.207   1.924   1.638  1.00  0.00           H  
HETATM   86  H45 UNL     1       7.626   1.342   2.208  1.00  0.00           H  
HETATM   87  H46 UNL     1       9.688   2.013  -0.826  1.00  0.00           H  
HETATM   88  H47 UNL     1       8.495   1.077  -1.867  1.00  0.00           H  
HETATM   89  H48 UNL     1       9.752   0.096   0.762  1.00  0.00           H  
HETATM   90  H49 UNL     1       8.610  -0.807  -0.244  1.00  0.00           H  
HETATM   91  H50 UNL     1      10.234  -0.720  -2.220  1.00  0.00           H  
HETATM   92  H51 UNL     1      12.956   0.371   0.601  1.00  0.00           H  
HETATM   93  H52 UNL     1      12.911  -1.395   0.863  1.00  0.00           H  
HETATM   94  H53 UNL     1      11.522  -0.400   1.329  1.00  0.00           H  
HETATM   95  H54 UNL     1      13.460  -1.908  -1.391  1.00  0.00           H  
HETATM   96  H55 UNL     1      13.314  -0.322  -2.212  1.00  0.00           H  
HETATM   97  H56 UNL     1      12.193  -1.655  -2.692  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   45
CONECT    5    6    6    7
CONECT    7    8    9    9
CONECT    8   46   47   48
CONECT    9   10   40
CONECT   10   11   49   50
CONECT   11   12   12   51
CONECT   12   13   14
CONECT   13   52   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   17   59
CONECT   17   18   19
CONECT   18   60   61   62
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   22   67
CONECT   22   23   24
CONECT   23   68   69   70
CONECT   24   25   71   72
CONECT   25   26   73   74
CONECT   26   27   27   75
CONECT   27   28   29
CONECT   28   76   77   78
CONECT   29   30   79   80
CONECT   30   31   81   82
CONECT   31   32   32   83
CONECT   32   33   34
CONECT   33   84   85   86
CONECT   34   35   87   88
CONECT   35   36   89   90
CONECT   36   37   37   91
CONECT   37   38   39
CONECT   38   92   93   94
CONECT   39   95   96   97
CONECT   40   41   41
END

HMDB0006819
     RDKit          3D
2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone
 97 97  0  0  0  0  0  0  0  0999 V2000
  -11.7795    0.6726   -3.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9674   -0.2250   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5430    0.1489   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1845    1.1414   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7736    1.5666    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3741    2.4989    1.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6270    0.8861    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2095    1.3119    3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9817   -0.0825    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8540   -0.7806    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874   -0.7110    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289   -0.2803    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886    0.1756    2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.1896    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -1.1082    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -1.0774    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -0.7452    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -0.3885    2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -0.6854    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -1.0428   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.9732   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -2.0133   -2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -3.3361   -2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -2.0068   -2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -0.7811   -2.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.2884   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.9216   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.0152   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    1.2125    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    2.2659    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    1.8182   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    1.7097    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.0268    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.2530   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456   -0.0495   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5161   -0.5235   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone	ChEBI

Molecular Formula

C₃₈H₅₆O₃

Average Mass

560.8494

Monoisotopic Mass

560.422945658

IUPAC Name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O

InChI Identifier

InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+

InChI Key

RLVSEUWSBSQQOE-NSUIJKAQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylbenzoquinones. Polyprenylbenzoquinones are compounds containing a polyisoprene chain attached to a quinone 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

Polyprenylbenzoquinones

Alternative Parents

Substituents

Polyprenylbenzoquinone
Sesterterpenoid
Quinone
P-benzoquinone
Vinylogous ester
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

polyprenylbenzoquinone (CHEBI:28711 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	8.47	ALOGPS
logP	10.92	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	184.68 m³·mol⁻¹	ChemAxon
Polarizability	70.85 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 (Non-derivatized) - 70eV, Positive	splash10-0595-2395860000-076f0b0a5f3ac183d344	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0212190000-60a2d3b19eafb56e7298	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mp-0659320000-068d65be59f974e41f20	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-4135910000-0ce81a43c47d598a8fd5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-e3d37775d3f610720f29	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1100290000-ae3b95d1846ca94e6136	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ox-9100680000-4d0ca8b1a7ef24062007	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-710d952b696f7a975ea5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-0720290000-e03d87ca599eff19d01a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-1952220000-807c3decfe3ed0edee77	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-5256790000-82a2fad27d17467962f8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ls-9655210000-cf192b100b3e0d4d332a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9521000000-f52688303b6449cc1ee5	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193232	Ubiquinone biosynthesis protein COQ7 homolog	Unknown	Q99807	Homo sapiens
MMDBp0194193	2-methoxy-6-polyprenyl-1,4-benzoquinol methylase, mitochondrial	Unknown	Q5HYK3	Homo sapiens

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	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

HMDB0006819

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024099

KNApSAcK ID

Not Available

Chemspider ID

4444376

KEGG Compound ID

C05804

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280827

PDB ID

Not Available

ChEBI ID

28711

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-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone (MMDBc0032983)

MOL for #<Metabolite:0x00007fed15193570>

3D MOL for #<Metabolite:0x00007fed15193570>

3D SDF for #<Metabolite:0x00007fed15193570>

3D-SDF for #<Metabolite:0x00007fed15193570>

PDB for #<Metabolite:0x00007fed15193570>

3D PDB for #<Metabolite:0x00007fed15193570>

SMILES for #<Metabolite:0x00007fed15193570>

INCHI for #<Metabolite:0x00007fed15193570>

Structure for #<Metabolite:0x00007fed15193570>

3D Structure for #<Metabolite:0x00007fed15193570>