MiMeDB: Showing metabocard for 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone (MMDBc0047797)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:43:07 UTC

Update Date

2022-09-01 01:59:09 UTC

Metabolite ID

MMDBc0047797

Metabolite Identification

Common Name

2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

Description

2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02231220522D          

 42 42  0  0  0  0            999 V2000
    7.7090  -17.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090  -19.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669  -19.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380  -19.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -9.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959  -12.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959  -11.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -9.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7104  -10.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815  -12.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8538   -7.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8538   -6.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7090  -19.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  2 42  1  0  0  0  0
  3 34  2  0  0  0  0
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 16 22  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0006820
     RDKit          3D
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
 98 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02231220522D          

 42 42  0  0  0  0            999 V2000
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    7.7090  -19.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1380  -19.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0047797

> <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)CCC=C(C)C)=C(C)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,40H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

> <INCHI_KEY>
IALHZQNPELKEGE-HGJBZHBGSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
71.95125483015968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
10.404443801666666

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.206931009921238

> <JCHEM_PKA_STRONGEST_BASIC>
-5.019293046493225

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
186.64360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006820
     RDKit          3D
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
 98 98  0  0  0  0  0  0  0  0999 V2000
  -11.6617   -5.1011   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 36 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
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  O   UNK     0      14.390 -32.498   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      14.390 -35.578   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      19.725 -35.578   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.058 -37.118   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      25.060 -18.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.392 -23.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.392 -21.718   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.060 -17.098   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.726 -19.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.059 -24.028   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.727 -14.018   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.725 -26.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.725 -27.878   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.394 -14.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.726 -20.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.727 -12.478   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.394 -16.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.059 -25.568   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.391 -28.648   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.058 -30.958   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.061 -10.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.061 -11.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.391 -30.188   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.395  -9.398   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.058 -32.498   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.392 -18.638   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.725 -23.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.060 -14.018   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.395  -7.858   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.058 -27.878   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.391 -33.268   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.724 -33.268   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.727  -9.398   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.391 -34.808   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.724 -34.808   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.728  -7.087   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.725 -32.498   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.058 -35.578   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.728  -5.547   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.395  -4.777   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.062  -4.777   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.390 -37.118   0.000  0.00  0.00           C+0
CONECT    1   32                                                            
CONECT    2   35   42                                                       
CONECT    3   34                                                            
CONECT    4   38                                                            
CONECT    5    8    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   15                                                       
CONECT    8    5   17                                                       
CONECT    9    5   15   26                                                  
CONECT   10    6   18   27                                                  
CONECT   11   14   16                                                       
CONECT   12   13   18                                                       
CONECT   13   12   19                                                       
CONECT   14   11   17   28                                                  
CONECT   15    7    9                                                       
CONECT   16   11   22                                                       
CONECT   17    8   14                                                       
CONECT   18   10   12                                                       
CONECT   19   13   23   30                                                  
CONECT   20   23   25                                                       
CONECT   21   22   24   33                                                  
CONECT   22   16   21                                                       
CONECT   23   19   20                                                       
CONECT   24   21   29                                                       
CONECT   25   20   31   32                                                  
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   14                                                            
CONECT   29   24   36                                                       
CONECT   30   19                                                            
CONECT   31   25   34   37                                                  
CONECT   32    1   25   35                                                  
CONECT   33   21                                                            
CONECT   34    3   31   38                                                  
CONECT   35    2   32   38                                                  
CONECT   36   29   39                                                       
CONECT   37   31                                                            
CONECT   38    4   34   35                                                  
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

COMPND    HMDB0006820
HETATM    1  C1  UNL     1     -11.662  -5.101  -0.982  1.00  0.00           C  
HETATM    2  O1  UNL     1     -11.048  -4.101  -1.807  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.629  -2.953  -1.107  1.00  0.00           C  
HETATM    4  C3  UNL     1      -9.359  -2.721  -0.970  1.00  0.00           C  
HETATM    5  O2  UNL     1      -8.454  -3.614  -1.521  1.00  0.00           O  
HETATM    6  C4  UNL     1      -8.793  -1.535  -0.247  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.338  -1.458  -0.172  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.686  -0.424   0.597  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.842   0.434  -0.032  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.599   0.305  -1.486  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.168   1.504   0.738  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.648   1.384   0.671  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.000   2.442   1.465  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.187   3.315   0.884  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.972   3.170  -0.564  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.539   4.404   1.646  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.040   4.268   1.569  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.345   2.949   2.125  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.159   2.088   1.479  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.682   2.504   0.155  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.442   0.777   2.118  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.898   0.629   2.445  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.726   0.711   1.226  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.608   1.671   1.096  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.706   2.652   2.242  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.521   1.854  -0.030  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.533   0.839  -1.108  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.990  -0.508  -0.729  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.075  -1.010  -1.343  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.818  -0.279  -2.373  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.480  -2.381  -0.945  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.815  -2.500  -0.310  1.00  0.00           C  
HETATM   33  C31 UNL     1       9.979  -2.065  -1.077  1.00  0.00           C  
HETATM   34  C32 UNL     1      10.942  -2.925  -1.429  1.00  0.00           C  
HETATM   35  C33 UNL     1      10.834  -4.368  -1.031  1.00  0.00           C  
HETATM   36  C34 UNL     1      12.127  -2.496  -2.205  1.00  0.00           C  
HETATM   37  C35 UNL     1      -9.658  -0.705   0.264  1.00  0.00           C  
HETATM   38  C36 UNL     1      -9.226   0.512   1.005  1.00  0.00           C  
HETATM   39  C37 UNL     1     -11.133  -0.897   0.153  1.00  0.00           C  
HETATM   40  O3  UNL     1     -11.948  -0.094   0.647  1.00  0.00           O  
HETATM   41  C38 UNL     1     -11.638  -2.057  -0.554  1.00  0.00           C  
HETATM   42  O4  UNL     1     -12.862  -2.297  -0.696  1.00  0.00           O  
HETATM   43  H1  UNL     1     -10.879  -5.390  -0.227  1.00  0.00           H  
HETATM   44  H2  UNL     1     -12.033  -5.953  -1.565  1.00  0.00           H  
HETATM   45  H3  UNL     1     -12.441  -4.576  -0.415  1.00  0.00           H  
HETATM   46  H4  UNL     1      -8.728  -4.581  -1.655  1.00  0.00           H  
HETATM   47  H5  UNL     1      -6.880  -1.460  -1.208  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.999  -2.453   0.304  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.775  -0.250   1.661  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.534   0.350  -2.080  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.087  -0.639  -1.762  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.974   1.155  -1.815  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.509   1.451   1.787  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.488   2.517   0.381  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.388   0.399   1.120  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.301   1.345  -0.375  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.195   2.499   2.526  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.959   3.250  -1.071  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.367   4.007  -0.984  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.444   2.231  -0.832  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.904   4.449   2.693  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.796   5.391   1.160  1.00  0.00           H  
HETATM   63  H21 UNL     1       0.455   5.102   2.166  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.348   4.391   0.555  1.00  0.00           H  
HETATM   65  H23 UNL     1      -0.035   2.625   3.113  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.121   1.624  -0.357  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.419   3.314   0.206  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.854   2.823  -0.549  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.101  -0.036   1.414  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.798   0.677   3.027  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.105  -0.296   3.032  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.133   1.465   3.162  1.00  0.00           H  
HETATM   73  H31 UNL     1       3.608  -0.014   0.413  1.00  0.00           H  
HETATM   74  H32 UNL     1       5.480   3.414   2.023  1.00  0.00           H  
HETATM   75  H33 UNL     1       3.762   3.220   2.380  1.00  0.00           H  
HETATM   76  H34 UNL     1       5.055   2.119   3.147  1.00  0.00           H  
HETATM   77  H35 UNL     1       6.591   1.956   0.327  1.00  0.00           H  
HETATM   78  H36 UNL     1       5.246   2.846  -0.503  1.00  0.00           H  
HETATM   79  H37 UNL     1       4.469   0.720  -1.494  1.00  0.00           H  
HETATM   80  H38 UNL     1       6.070   1.272  -1.970  1.00  0.00           H  
HETATM   81  H39 UNL     1       5.517  -1.125   0.017  1.00  0.00           H  
HETATM   82  H40 UNL     1       8.474   0.516  -2.024  1.00  0.00           H  
HETATM   83  H41 UNL     1       7.154   0.152  -3.165  1.00  0.00           H  
HETATM   84  H42 UNL     1       8.436  -1.033  -2.950  1.00  0.00           H  
HETATM   85  H43 UNL     1       6.677  -2.898  -0.342  1.00  0.00           H  
HETATM   86  H44 UNL     1       7.528  -2.958  -1.920  1.00  0.00           H  
HETATM   87  H45 UNL     1       8.964  -3.574  -0.043  1.00  0.00           H  
HETATM   88  H46 UNL     1       8.822  -1.981   0.688  1.00  0.00           H  
HETATM   89  H47 UNL     1      10.144  -1.026  -1.390  1.00  0.00           H  
HETATM   90  H48 UNL     1      11.629  -4.968  -1.540  1.00  0.00           H  
HETATM   91  H49 UNL     1      10.899  -4.521   0.044  1.00  0.00           H  
HETATM   92  H50 UNL     1       9.862  -4.780  -1.421  1.00  0.00           H  
HETATM   93  H51 UNL     1      12.602  -3.372  -2.702  1.00  0.00           H  
HETATM   94  H52 UNL     1      11.854  -1.722  -2.944  1.00  0.00           H  
HETATM   95  H53 UNL     1      12.908  -2.034  -1.538  1.00  0.00           H  
HETATM   96  H54 UNL     1     -10.151   1.172   1.166  1.00  0.00           H  
HETATM   97  H55 UNL     1      -8.977   0.209   2.036  1.00  0.00           H  
HETATM   98  H56 UNL     1      -8.494   1.130   0.489  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5    6
CONECT    5   46
CONECT    6    7   37   37
CONECT    7    8   47   48
CONECT    8    9    9   49
CONECT    9   10   11
CONECT   10   50   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   14   57
CONECT   14   15   16
CONECT   15   58   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   19   65
CONECT   19   20   21
CONECT   20   66   67   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   24   73
CONECT   24   25   26
CONECT   25   74   75   76
CONECT   26   27   77   78
CONECT   27   28   79   80
CONECT   28   29   29   81
CONECT   29   30   31
CONECT   30   82   83   84
CONECT   31   32   85   86
CONECT   32   33   87   88
CONECT   33   34   34   89
CONECT   34   35   36
CONECT   35   90   91   92
CONECT   36   93   94   95
CONECT   37   38   39
CONECT   38   96   97   98
CONECT   39   40   40   41
CONECT   41   42   42
END

HMDB0006820
     RDKit          3D
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
 98 98  0  0  0  0  0  0  0  0999 V2000
  -11.6617   -5.1011   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0477   -4.1007   -1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6286   -2.9528   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3587   -2.7208   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4542   -3.6139   -1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926   -1.5352   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3379   -1.4578   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864   -0.4242    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8425    0.4341   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    0.3046   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679    1.5037    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.3843    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.4422    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    3.3146    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    3.1695   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.4039    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    4.2681    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    2.9490    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.0876    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    2.5038    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.7768    2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    0.6291    2.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.7113    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.6713    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    2.6523    2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    1.8537   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.8386   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -0.5076   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750   -1.0100   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0548    2.1193    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Not Available

Molecular Formula

C₃₈H₅₆O₄

Average Mass

576.8488

Monoisotopic Mass

576.41786028

IUPAC Name

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

Traditional Name

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

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)CCC=C(C)C)=C(C)C(=O)C1=O

InChI Identifier

InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,40H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

InChI Key

IALHZQNPELKEGE-HGJBZHBGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Quinone
O-benzoquinone
Vinylogous acid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	8.39	ALOGPS
logP	10.4	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	186.64 m³·mol⁻¹	ChemAxon
Polarizability	71.95 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	splash10-06y9-2197580000-76798e00092a2c131caf	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-003r-3147469000-8e87818f8a300107677e	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0213190000-920b7c37f14e9166fd52	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-055e-0549230000-d8a6fac96d7d16b96682	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-2124910000-a366c27333a192119553	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000190000-3f54bfed75c669f7dc33	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00vi-2000190000-f1b2a4654166322d6bb1	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9200760000-68e907ef0147e68a9d30	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003r-3319380000-9dc69ff763b6321e9657	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-4429300000-12764c6c973b0da55978	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01po-9416000000-0eefff51a1672a90802a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-774ca73f3ba2d11a3818	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-0711090000-843349735a4269148d36	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-0962220000-a82e4a622f5f27c214ac	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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
MMDBp0192083	Hexaprenyldihydroxybenzoate methyltransferase, mitochondrial	Unknown	Q9NZJ6	Homo sapiens
MMDBp0193232	Ubiquinone biosynthesis protein COQ7 homolog	Unknown	Q99807	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

HMDB0006820

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024100

KNApSAcK ID

Not Available

Chemspider ID

4444377

KEGG Compound ID

C05805

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280828

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-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone (MMDBc0047797)

MOL for #<Metabolite:0x00007fece80167b0>

3D MOL for #<Metabolite:0x00007fece80167b0>

3D SDF for #<Metabolite:0x00007fece80167b0>

3D-SDF for #<Metabolite:0x00007fece80167b0>

PDB for #<Metabolite:0x00007fece80167b0>

3D PDB for #<Metabolite:0x00007fece80167b0>

SMILES for #<Metabolite:0x00007fece80167b0>

INCHI for #<Metabolite:0x00007fece80167b0>

Structure for #<Metabolite:0x00007fece80167b0>

3D Structure for #<Metabolite:0x00007fece80167b0>