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Showing metabocard for 2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone (HMDB0006484)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 11:24:19 UTC
Update Date2022-03-07 02:49:32 UTC
HMDB IDHMDB0006484
Secondary Accession Numbers
  • HMDB06484
Metabolite Identification
Common Name2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
Description2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Based on a literature review very few articles have been published on 2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone.
Structure
Data?1582752385
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006484 (2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone)


  Mrv0541 02231220402D          

 62 62  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0006484 (2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone)

HMDB0006484
     RDKit          3D
2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
150150  0  0  0  0  0  0  0  0999 V2000
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  -18.8126    1.7416    2.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006484 (2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone)


  Mrv0541 02231220402D          

 62 62  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0006484

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41-

> <INCHI_KEY>
ONGWDJKIJUAIOD-LTLRQBCJSA-N

> <FORMULA>
C58H88O4

> <MOLECULAR_WEIGHT>
849.3169

> <EXACT_MASS>
848.668261304

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
110.77663490409199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.98

> <JCHEM_LOGP>
17.04330090166667

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.311634572670004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.092751037914863

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
281.85400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006484 (2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone)

HMDB0006484
     RDKit          3D
2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
150150  0  0  0  0  0  0  0  0999 V2000
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M  END
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PDB for HMDB0006484 (2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone)

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      10.826 -19.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.492 -20.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.158 -19.467   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.158 -17.927   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.492 -17.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.826 -17.927   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.159 -20.237   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.824 -17.157   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.824 -20.237   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.492 -21.777   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.826 -22.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.492 -15.617   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.159 -17.157   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.159 -15.617   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.493 -14.847   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.493 -13.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.827 -15.617   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.160 -14.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.494 -15.617   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.828 -14.847   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.828 -13.307   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.161 -15.617   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.495 -14.847   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.829 -15.617   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.162 -14.847   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.162 -13.307   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.496 -15.617   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.830 -14.847   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.164 -15.617   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.497 -14.847   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.497 -13.307   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.831 -15.617   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.165 -14.847   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.498 -15.617   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.832 -14.847   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.832 -13.307   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.166 -15.617   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.499 -14.847   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.833 -15.617   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.167 -14.847   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.167 -13.307   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.500 -15.617   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.834 -14.847   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.168 -15.617   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.501 -14.847   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.501 -13.307   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      46.835 -15.617   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      48.169 -14.847   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      49.503 -15.617   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      50.836 -14.847   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.836 -13.307   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      52.170 -15.617   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      53.504 -14.847   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      54.837 -15.617   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      56.171 -14.847   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      56.171 -13.307   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      57.505 -15.617   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      58.838 -14.847   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      60.172 -15.617   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      61.506 -14.847   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      61.506 -13.307   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      62.839 -15.617   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1   13                                                  
CONECT    7    1                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    2   11                                                       
CONECT   11   10                                                            
CONECT   12    5                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END
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3D PDB for HMDB0006484 (2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone)

COMPND    HMDB0006484
HETATM    1  C1  UNL     1     -19.608   2.108   1.750  1.00  0.00           C  
HETATM    2  O1  UNL     1     -18.813   1.742   2.880  1.00  0.00           O  
HETATM    3  C2  UNL     1     -17.762   0.864   2.605  1.00  0.00           C  
HETATM    4  C3  UNL     1     -17.826  -0.412   2.969  1.00  0.00           C  
HETATM    5  O2  UNL     1     -18.968  -0.881   3.641  1.00  0.00           O  
HETATM    6  C4  UNL     1     -16.730  -1.301   2.676  1.00  0.00           C  
HETATM    7  O3  UNL     1     -16.773  -2.500   3.010  1.00  0.00           O  
HETATM    8  C5  UNL     1     -15.565  -0.764   1.976  1.00  0.00           C  
HETATM    9  C6  UNL     1     -14.459  -1.690   1.678  1.00  0.00           C  
HETATM   10  C7  UNL     1     -15.454   0.492   1.594  1.00  0.00           C  
HETATM   11  C8  UNL     1     -14.283   1.061   0.883  1.00  0.00           C  
HETATM   12  C9  UNL     1     -14.768   1.539  -0.425  1.00  0.00           C  
HETATM   13  C10 UNL     1     -14.313   1.026  -1.537  1.00  0.00           C  
HETATM   14  C11 UNL     1     -14.894   1.603  -2.814  1.00  0.00           C  
HETATM   15  C12 UNL     1     -13.293  -0.030  -1.652  1.00  0.00           C  
HETATM   16  C13 UNL     1     -12.069   0.426  -2.474  1.00  0.00           C  
HETATM   17  C14 UNL     1     -11.068  -0.620  -2.571  1.00  0.00           C  
HETATM   18  C15 UNL     1      -9.782  -0.383  -2.261  1.00  0.00           C  
HETATM   19  C16 UNL     1      -9.403   0.955  -1.825  1.00  0.00           C  
HETATM   20  C17 UNL     1      -8.802  -1.476  -2.390  1.00  0.00           C  
HETATM   21  C18 UNL     1      -8.056  -1.888  -1.170  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.185  -0.880  -0.560  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.853  -1.078  -0.581  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.297  -2.287  -1.204  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.999  -0.059   0.073  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.137   0.654  -0.908  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.233  -0.118  -1.734  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.894   0.043  -1.703  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.284   1.032  -0.813  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.050  -0.788  -2.591  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.043  -1.649  -1.957  1.00  0.00           C  
HETATM   32  C29 UNL     1       1.015  -0.873  -1.225  1.00  0.00           C  
HETATM   33  C30 UNL     1       1.257  -1.033   0.034  1.00  0.00           C  
HETATM   34  C31 UNL     1       0.504  -1.998   0.863  1.00  0.00           C  
HETATM   35  C32 UNL     1       2.366  -0.247   0.714  1.00  0.00           C  
HETATM   36  C33 UNL     1       3.038   0.656  -0.219  1.00  0.00           C  
HETATM   37  C34 UNL     1       4.178   1.474   0.149  1.00  0.00           C  
HETATM   38  C35 UNL     1       4.923   1.537   1.222  1.00  0.00           C  
HETATM   39  C36 UNL     1       4.665   0.649   2.385  1.00  0.00           C  
HETATM   40  C37 UNL     1       6.106   2.487   1.346  1.00  0.00           C  
HETATM   41  C38 UNL     1       7.389   1.864   1.624  1.00  0.00           C  
HETATM   42  C39 UNL     1       8.117   0.934   0.819  1.00  0.00           C  
HETATM   43  C40 UNL     1       8.060   0.642  -0.448  1.00  0.00           C  
HETATM   44  C41 UNL     1       7.095   1.330  -1.389  1.00  0.00           C  
HETATM   45  C42 UNL     1       8.937  -0.366  -1.073  1.00  0.00           C  
HETATM   46  C43 UNL     1       9.956  -0.996  -0.215  1.00  0.00           C  
HETATM   47  C44 UNL     1      11.009  -0.098   0.294  1.00  0.00           C  
HETATM   48  C45 UNL     1      11.583  -0.112   1.480  1.00  0.00           C  
HETATM   49  C46 UNL     1      11.115  -1.176   2.462  1.00  0.00           C  
HETATM   50  C47 UNL     1      12.697   0.768   1.913  1.00  0.00           C  
HETATM   51  C48 UNL     1      13.191   1.619   0.776  1.00  0.00           C  
HETATM   52  C49 UNL     1      13.788   0.761  -0.253  1.00  0.00           C  
HETATM   53  C50 UNL     1      15.067   1.015  -0.631  1.00  0.00           C  
HETATM   54  C51 UNL     1      15.784   2.121  -0.001  1.00  0.00           C  
HETATM   55  C52 UNL     1      15.712   0.197  -1.678  1.00  0.00           C  
HETATM   56  C53 UNL     1      16.934  -0.483  -1.136  1.00  0.00           C  
HETATM   57  C54 UNL     1      16.637  -1.377   0.003  1.00  0.00           C  
HETATM   58  C55 UNL     1      17.237  -1.326   1.179  1.00  0.00           C  
HETATM   59  C56 UNL     1      18.292  -0.313   1.414  1.00  0.00           C  
HETATM   60  C57 UNL     1      16.867  -2.266   2.250  1.00  0.00           C  
HETATM   61  C58 UNL     1     -16.570   1.371   1.900  1.00  0.00           C  
HETATM   62  O4  UNL     1     -16.583   2.589   1.588  1.00  0.00           O  
HETATM   63  H1  UNL     1     -20.395   2.798   2.118  1.00  0.00           H  
HETATM   64  H2  UNL     1     -20.112   1.177   1.375  1.00  0.00           H  
HETATM   65  H3  UNL     1     -18.976   2.571   0.952  1.00  0.00           H  
HETATM   66  H4  UNL     1     -19.779  -1.133   3.082  1.00  0.00           H  
HETATM   67  H5  UNL     1     -14.623  -2.702   2.142  1.00  0.00           H  
HETATM   68  H6  UNL     1     -13.462  -1.325   1.920  1.00  0.00           H  
HETATM   69  H7  UNL     1     -14.496  -1.890   0.566  1.00  0.00           H  
HETATM   70  H8  UNL     1     -13.388   0.461   0.890  1.00  0.00           H  
HETATM   71  H9  UNL     1     -14.022   1.996   1.468  1.00  0.00           H  
HETATM   72  H10 UNL     1     -15.521   2.337  -0.472  1.00  0.00           H  
HETATM   73  H11 UNL     1     -15.992   1.638  -2.646  1.00  0.00           H  
HETATM   74  H12 UNL     1     -14.613   0.970  -3.655  1.00  0.00           H  
HETATM   75  H13 UNL     1     -14.539   2.661  -2.941  1.00  0.00           H  
HETATM   76  H14 UNL     1     -13.018  -0.556  -0.752  1.00  0.00           H  
HETATM   77  H15 UNL     1     -13.771  -0.819  -2.321  1.00  0.00           H  
HETATM   78  H16 UNL     1     -11.780   1.375  -2.038  1.00  0.00           H  
HETATM   79  H17 UNL     1     -12.411   0.661  -3.527  1.00  0.00           H  
HETATM   80  H18 UNL     1     -11.382  -1.612  -2.903  1.00  0.00           H  
HETATM   81  H19 UNL     1      -9.602   1.072  -0.748  1.00  0.00           H  
HETATM   82  H20 UNL     1      -9.870   1.771  -2.429  1.00  0.00           H  
HETATM   83  H21 UNL     1      -8.297   1.152  -1.966  1.00  0.00           H  
HETATM   84  H22 UNL     1      -9.322  -2.417  -2.761  1.00  0.00           H  
HETATM   85  H23 UNL     1      -8.095  -1.234  -3.242  1.00  0.00           H  
HETATM   86  H24 UNL     1      -8.866  -2.170  -0.411  1.00  0.00           H  
HETATM   87  H25 UNL     1      -7.508  -2.839  -1.337  1.00  0.00           H  
HETATM   88  H26 UNL     1      -7.595   0.011  -0.076  1.00  0.00           H  
HETATM   89  H27 UNL     1      -5.721  -3.230  -0.764  1.00  0.00           H  
HETATM   90  H28 UNL     1      -5.377  -2.374  -2.275  1.00  0.00           H  
HETATM   91  H29 UNL     1      -4.208  -2.352  -0.892  1.00  0.00           H  
HETATM   92  H30 UNL     1      -5.611   0.699   0.606  1.00  0.00           H  
HETATM   93  H31 UNL     1      -4.409  -0.599   0.852  1.00  0.00           H  
HETATM   94  H32 UNL     1      -4.875   1.157  -1.633  1.00  0.00           H  
HETATM   95  H33 UNL     1      -3.638   1.549  -0.452  1.00  0.00           H  
HETATM   96  H34 UNL     1      -3.575  -0.872  -2.472  1.00  0.00           H  
HETATM   97  H35 UNL     1      -1.755   2.038  -0.825  1.00  0.00           H  
HETATM   98  H36 UNL     1      -0.217   1.224  -1.122  1.00  0.00           H  
HETATM   99  H37 UNL     1      -1.324   0.648   0.225  1.00  0.00           H  
HETATM  100  H38 UNL     1      -1.692  -1.460  -3.244  1.00  0.00           H  
HETATM  101  H39 UNL     1      -0.538  -0.129  -3.367  1.00  0.00           H  
HETATM  102  H40 UNL     1      -0.523  -2.390  -1.278  1.00  0.00           H  
HETATM  103  H41 UNL     1       0.487  -2.213  -2.761  1.00  0.00           H  
HETATM  104  H42 UNL     1       1.575  -0.153  -1.849  1.00  0.00           H  
HETATM  105  H43 UNL     1       0.566  -3.006   0.397  1.00  0.00           H  
HETATM  106  H44 UNL     1       0.861  -1.999   1.913  1.00  0.00           H  
HETATM  107  H45 UNL     1      -0.564  -1.637   0.900  1.00  0.00           H  
HETATM  108  H46 UNL     1       2.985  -0.962   1.271  1.00  0.00           H  
HETATM  109  H47 UNL     1       1.814   0.382   1.483  1.00  0.00           H  
HETATM  110  H48 UNL     1       2.242   1.325  -0.735  1.00  0.00           H  
HETATM  111  H49 UNL     1       3.397   0.059  -1.142  1.00  0.00           H  
HETATM  112  H50 UNL     1       4.522   2.249  -0.628  1.00  0.00           H  
HETATM  113  H51 UNL     1       5.006  -0.362   2.093  1.00  0.00           H  
HETATM  114  H52 UNL     1       3.629   0.706   2.754  1.00  0.00           H  
HETATM  115  H53 UNL     1       5.371   0.934   3.216  1.00  0.00           H  
HETATM  116  H54 UNL     1       5.816   3.047   2.343  1.00  0.00           H  
HETATM  117  H55 UNL     1       6.022   3.289   0.612  1.00  0.00           H  
HETATM  118  H56 UNL     1       8.103   2.713   1.997  1.00  0.00           H  
HETATM  119  H57 UNL     1       7.243   1.351   2.671  1.00  0.00           H  
HETATM  120  H58 UNL     1       8.890   0.298   1.401  1.00  0.00           H  
HETATM  121  H59 UNL     1       7.612   1.392  -2.415  1.00  0.00           H  
HETATM  122  H60 UNL     1       6.213   0.709  -1.608  1.00  0.00           H  
HETATM  123  H61 UNL     1       6.901   2.349  -1.137  1.00  0.00           H  
HETATM  124  H62 UNL     1       9.484   0.147  -1.946  1.00  0.00           H  
HETATM  125  H63 UNL     1       8.273  -1.142  -1.565  1.00  0.00           H  
HETATM  126  H64 UNL     1      10.452  -1.813  -0.822  1.00  0.00           H  
HETATM  127  H65 UNL     1       9.433  -1.519   0.644  1.00  0.00           H  
HETATM  128  H66 UNL     1      11.333   0.714  -0.376  1.00  0.00           H  
HETATM  129  H67 UNL     1      11.939  -1.381   3.186  1.00  0.00           H  
HETATM  130  H68 UNL     1      10.222  -0.795   2.955  1.00  0.00           H  
HETATM  131  H69 UNL     1      10.899  -2.065   1.870  1.00  0.00           H  
HETATM  132  H70 UNL     1      13.516   0.173   2.381  1.00  0.00           H  
HETATM  133  H71 UNL     1      12.285   1.451   2.702  1.00  0.00           H  
HETATM  134  H72 UNL     1      13.962   2.318   1.227  1.00  0.00           H  
HETATM  135  H73 UNL     1      12.339   2.246   0.428  1.00  0.00           H  
HETATM  136  H74 UNL     1      13.337  -0.079  -0.751  1.00  0.00           H  
HETATM  137  H75 UNL     1      15.941   2.022   1.086  1.00  0.00           H  
HETATM  138  H76 UNL     1      16.791   2.301  -0.434  1.00  0.00           H  
HETATM  139  H77 UNL     1      15.218   3.065  -0.177  1.00  0.00           H  
HETATM  140  H78 UNL     1      14.994  -0.604  -2.029  1.00  0.00           H  
HETATM  141  H79 UNL     1      15.970   0.794  -2.582  1.00  0.00           H  
HETATM  142  H80 UNL     1      17.684   0.266  -0.751  1.00  0.00           H  
HETATM  143  H81 UNL     1      17.487  -1.012  -1.947  1.00  0.00           H  
HETATM  144  H82 UNL     1      15.852  -2.124  -0.180  1.00  0.00           H  
HETATM  145  H83 UNL     1      19.042  -0.452   0.580  1.00  0.00           H  
HETATM  146  H84 UNL     1      18.784  -0.471   2.401  1.00  0.00           H  
HETATM  147  H85 UNL     1      17.910   0.702   1.314  1.00  0.00           H  
HETATM  148  H86 UNL     1      17.669  -2.320   3.032  1.00  0.00           H  
HETATM  149  H87 UNL     1      15.934  -2.027   2.775  1.00  0.00           H  
HETATM  150  H88 UNL     1      16.760  -3.304   1.846  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3
CONECT    3    4    4   61
CONECT    4    5    6
CONECT    5   66
CONECT    6    7    7    8
CONECT    8    9   10   10
CONECT    9   67   68   69
CONECT   10   11   61
CONECT   11   12   70   71
CONECT   12   13   13   72
CONECT   13   14   15
CONECT   14   73   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   18   80
CONECT   18   19   20
CONECT   19   81   82   83
CONECT   20   21   84   85
CONECT   21   22   86   87
CONECT   22   23   23   88
CONECT   23   24   25
CONECT   24   89   90   91
CONECT   25   26   92   93
CONECT   26   27   94   95
CONECT   27   28   28   96
CONECT   28   29   30
CONECT   29   97   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33   33  104
CONECT   33   34   35
CONECT   34  105  106  107
CONECT   35   36  108  109
CONECT   36   37  110  111
CONECT   37   38   38  112
CONECT   38   39   40
CONECT   39  113  114  115
CONECT   40   41  116  117
CONECT   41   42  118  119
CONECT   42   43   43  120
CONECT   43   44   45
CONECT   44  121  122  123
CONECT   45   46  124  125
CONECT   46   47  126  127
CONECT   47   48   48  128
CONECT   48   49   50
CONECT   49  129  130  131
CONECT   50   51  132  133
CONECT   51   52  134  135
CONECT   52   53   53  136
CONECT   53   54   55
CONECT   54  137  138  139
CONECT   55   56  140  141
CONECT   56   57  142  143
CONECT   57   58   58  144
CONECT   58   59   60
CONECT   59  145  146  147
CONECT   60  148  149  150
CONECT   61   62   62
END
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SMILES for HMDB0006484 (2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone)

COC1=C(O)C(=O)C(C)=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
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INCHI for HMDB0006484 (2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinone)

InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5-hydroxy-6-methoxy-3-methyl-2,5-cyclohexadiene-1,4-dioneHMDB
Chemical FormulaC58H88O4
Average Molecular Weight849.3169
Monoisotopic Molecular Weight848.668261304
IUPAC Name2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Traditional Name2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CAS Registry Number14599-49-6
SMILES
COC1=C(O)C(=O)C(C)=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
InChI Identifier
InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41-
InChI KeyONGWDJKIJUAIOD-LTLRQBCJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentUbiquinones
Alternative Parents
Substituents
  • Polyterpenoid
  • Polyprenylbenzoquinone
  • Ubiquinone skeleton
  • Quinone
  • P-benzoquinone
  • Vinylogous ester
  • Vinylogous acid
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00021 g/LALOGPS
logP9.98ALOGPS
logP17.04ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)8.31ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity281.85 m³·mol⁻¹ChemAxon
Polarizability110.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+314.34630932474
DeepCCS[M-H]-312.3430932474
DeepCCS[M-2H]-346.07730932474
DeepCCS[M+Na]+320.34230932474
AllCCS[M+H]+298.632859911
AllCCS[M+H-H2O]+298.132859911
AllCCS[M+NH4]+299.032859911
AllCCS[M+Na]+299.132859911
AllCCS[M-H]-243.932859911
AllCCS[M+Na-2H]-246.932859911
AllCCS[M+HCOO]-250.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.33 minutes32390414
Predicted by Siyang on May 30, 202249.8788 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.46 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid7773.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1197.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid587.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid547.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid293.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2076.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1971.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4527.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1658.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2591.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1574.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid966.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate253.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1180.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinoneCOC1=C(O)C(=O)C(C)=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O6687.9Standard polar33892256
2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinoneCOC1=C(O)C(=O)C(C)=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O5061.2Standard non polar33892256
2-Decaprenyl-3-methyl-6-methoxy-1,4-benzoquinoneCOC1=C(O)C(=O)C(C)=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O5653.3Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
  • Mitochondria
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023934
KNApSAcK IDNot Available
Chemspider ID17216371
KEGG Compound IDNot Available
BioCyc IDCPD0-955
BiGG ID2267531
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135625501
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceFriis, Palle; Nilsson, J. Lars G.; Daves, G. Doyle, Jr.; Folkers, Karl. New multiprenylquinones in the biosynthesis of ubiquinone. Biochemical and Biophysical Research Communications (1967), 28(3), 324-7.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available