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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:00 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012147

Secondary Accession Numbers

HMDB12147

Metabolite Identification

Common Name

2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol

Description

2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol is an ubiquinone derivative that is an intermediate in ubiquinone-6 biosynthesis. Ubiquinone (also known as coenzyme Q) is an isoprenoid quinone that functions as an electron carrier in membranes. In eukaryotes ubiquinone is found mostly within the inner mitochondrial membrane, where it functions in respiratory electron transport, transferring two electrons from either complex I (NADH dehydrogenase) or complex II (succinate-ubiquinone reductase) to complex III (bc1 complex). The quinone nucleus of ubiquinone is derived directly from 4-hydroxybenzoate , while the isoprenoid subunits of the polyisoprenoid tail are synthesized via the methylerythritol phosphate pathway , which feeds isoprene units into the Polyprenyl Biosynthesis pathways. The number of isoprenoid subunits in the ubiquinone side chain vary in different species. For example, Saccharomyces cerevisiae subsp (S288c) has 6 such subunits, Escherichia coli K-12 has 8, rat and mouse have 9, and Homo sapiens has 10. The ubiquinones are often named according to the number of carbons in the side chain or the number of isoprenoid subunits. The ubiquinone biosynthesis pathway has been elucidated primarily by the use of mutant strains that accumulate pathway intermediates. 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol is a substrate for 5-demethoxyubiquinol hydroxylase (COQ7) and can be generated from 2-hexaprenyl-6-methoxy-1,4-benzoquinol. It is then converted by enzymatic oxidation into 2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol.

Structure

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


  Mrv0541 02241203472D          

 41 41  0  0  0  0            999 V2000
   12.3844  -13.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
M  END

HMDB0012147
     RDKit          3D
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol
 99 99  0  0  0  0  0  0  0  0999 V2000
  -10.9888   -4.2587   -1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241203472D          

 41 41  0  0  0  0            999 V2000
   12.3844  -13.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595  -13.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5595  -14.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470  -15.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595  -16.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3844  -16.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969  -15.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219  -15.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343  -14.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219  -14.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343  -13.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6219  -11.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343  -10.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219   -9.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0343   -7.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0343   -6.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219   -5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969   -5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3844   -3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969   -2.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3844   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595   -3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3221   -4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595   -4.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470   -5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219   -4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8593   -6.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8593   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8593  -14.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470  -17.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470  -12.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012147

> <DATABASE_NAME>
hmdb

> <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)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O3/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/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17-,30-19+,31-21+,32-23+,33-25-

> <INCHI_KEY>
ATQQULXELMEJIX-LYBKPRGTSA-N

> <FORMULA>
C38H58O3

> <MOLECULAR_WEIGHT>
562.8653

> <EXACT_MASS>
562.438595722

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.57505480037031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.69

> <JCHEM_LOGP>
11.749003670666669

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.810464979687143

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.981505043321015

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894733108420975

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
184.7800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012147
     RDKit          3D
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol
 99 99  0  0  0  0  0  0  0  0999 V2000
  -10.9888   -4.2587   -1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7213   -3.8143   -1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5436   -2.4255   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5295   -1.5405   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3129   -0.1619   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3410    0.7007   -1.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0839    0.3232   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7826    1.7613   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0641   -0.5775   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406   -0.0666   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    0.2821    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266    1.4039    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443    1.4954    3.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5314    2.9993    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    1.9782    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.5858    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5567   -0.9529    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.8479   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5290   -1.9462   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -1.5932    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.5073   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -0.6695   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -2.0077   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    0.4765   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012    0.8554   -1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420   -0.2651   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728   -0.9107   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987   -2.0283   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -0.6038    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3651   -0.1500    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276    1.0658    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    1.1391    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5269    2.3743   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9542   -0.0190    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3065   -1.9247   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -2.8529   -0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7504   -3.7508   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5006   -1.8511   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7492   -1.2898    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.5002   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -2.7943   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -2.3387   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -2.1165   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    1.3950   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0899    1.7669   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7707   -2.4030   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -1.7147   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    0.1479    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -1.5905    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    0.0354    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579   -0.9931    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708    1.9359    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7195    3.1530   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346    2.2045   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4548    2.7598    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0029    0.3686    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 41 99  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      23.118 -25.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.578 -25.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.808 -26.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.578 -27.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.808 -29.298   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.578 -30.632   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.118 -30.632   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.888 -29.298   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.428 -29.298   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.197 -27.964   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.428 -26.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.197 -25.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.428 -23.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.197 -22.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.428 -21.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.197 -19.962   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.428 -18.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.197 -17.296   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.428 -15.962   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.197 -14.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.428 -13.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.197 -11.960   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.428 -10.628   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.888 -10.628   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.118  -9.294   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.888  -7.960   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.118  -6.626   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.888  -5.293   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      23.118  -3.960   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.578  -6.626   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.808  -7.960   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.268  -7.960   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.578  -9.294   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.808 -10.628   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      25.428  -7.960   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      27.737 -11.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.737 -17.296   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.737 -22.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.737 -27.964   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.808 -31.965   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.808 -23.964   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   25   31   34                                                  
CONECT   34   33                                                            
CONECT   35   26                                                            
CONECT   36   22                                                            
CONECT   37   18                                                            
CONECT   38   14                                                            
CONECT   39   10                                                            
CONECT   40    6                                                            
CONECT   41    2                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

COMPND    HMDB0012147
HETATM    1  C1  UNL     1     -10.989  -4.259  -1.930  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.721  -3.814  -1.490  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.544  -2.426  -1.369  1.00  0.00           C  
HETATM    4  C3  UNL     1     -10.529  -1.541  -1.657  1.00  0.00           C  
HETATM    5  C4  UNL     1     -10.313  -0.162  -1.523  1.00  0.00           C  
HETATM    6  O2  UNL     1     -11.341   0.701  -1.824  1.00  0.00           O  
HETATM    7  C5  UNL     1      -9.084   0.323  -1.094  1.00  0.00           C  
HETATM    8  C6  UNL     1      -8.783   1.761  -0.949  1.00  0.00           C  
HETATM    9  C7  UNL     1      -8.064  -0.577  -0.795  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.741  -0.067  -0.307  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.758   0.282   1.110  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.427   1.404   1.688  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.544   1.495   3.192  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.946   2.540   0.914  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.531   2.999   1.289  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.508   1.978   1.098  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.743   1.586   2.101  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.931   2.193   3.428  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.690   0.561   1.943  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.621   0.068   0.505  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.557  -0.953   0.413  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.533  -0.848  -0.352  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.688   0.382  -1.171  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.529  -1.946  -0.390  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.885  -1.593   0.110  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.584  -0.507  -0.585  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.752  -0.670  -1.246  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.337  -2.008  -1.260  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.348   0.476  -1.921  1.00  0.00           C  
HETATM   30  C28 UNL     1       6.701   0.855  -1.385  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.642  -0.265  -1.556  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.273  -0.911  -0.602  1.00  0.00           C  
HETATM   33  C31 UNL     1       9.199  -2.028  -0.961  1.00  0.00           C  
HETATM   34  C32 UNL     1       8.088  -0.604   0.811  1.00  0.00           C  
HETATM   35  C33 UNL     1       9.365  -0.150   1.518  1.00  0.00           C  
HETATM   36  C34 UNL     1       9.828   1.066   0.850  1.00  0.00           C  
HETATM   37  C35 UNL     1      11.038   1.139   0.326  1.00  0.00           C  
HETATM   38  C36 UNL     1      11.527   2.374  -0.363  1.00  0.00           C  
HETATM   39  C37 UNL     1      11.954  -0.019   0.422  1.00  0.00           C  
HETATM   40  C38 UNL     1      -8.307  -1.925  -0.935  1.00  0.00           C  
HETATM   41  O3  UNL     1      -7.342  -2.853  -0.655  1.00  0.00           O  
HETATM   42  H1  UNL     1     -11.750  -3.751  -1.320  1.00  0.00           H  
HETATM   43  H2  UNL     1     -11.125  -5.352  -1.760  1.00  0.00           H  
HETATM   44  H3  UNL     1     -11.178  -3.989  -2.995  1.00  0.00           H  
HETATM   45  H4  UNL     1     -11.501  -1.851  -1.994  1.00  0.00           H  
HETATM   46  H5  UNL     1     -11.380   1.683  -1.788  1.00  0.00           H  
HETATM   47  H6  UNL     1      -7.899   2.035  -1.577  1.00  0.00           H  
HETATM   48  H7  UNL     1      -8.704   2.098   0.100  1.00  0.00           H  
HETATM   49  H8  UNL     1      -9.617   2.349  -1.384  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.986  -0.857  -0.460  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.461   0.747  -1.000  1.00  0.00           H  
HETATM   52  H11 UNL     1      -7.108  -0.539   1.776  1.00  0.00           H  
HETATM   53  H12 UNL     1      -7.640   1.573   3.402  1.00  0.00           H  
HETATM   54  H13 UNL     1      -6.099   0.623   3.677  1.00  0.00           H  
HETATM   55  H14 UNL     1      -6.109   2.471   3.515  1.00  0.00           H  
HETATM   56  H15 UNL     1      -6.078   2.508  -0.168  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.579   3.430   1.231  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.316   3.822   0.542  1.00  0.00           H  
HETATM   59  H18 UNL     1      -4.531   3.519   2.258  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.353   1.518   0.129  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.924   3.301   3.433  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.058   1.882   4.081  1.00  0.00           H  
HETATM   63  H22 UNL     1      -3.815   1.823   3.983  1.00  0.00           H  
HETATM   64  H23 UNL     1      -0.702   0.896   2.276  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.941  -0.329   2.574  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.447   0.939  -0.151  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.611  -0.362   0.208  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.651  -1.854   0.999  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.284   0.592  -1.717  1.00  0.00           H  
HETATM   70  H29 UNL     1       0.901   1.219  -0.509  1.00  0.00           H  
HETATM   71  H30 UNL     1       1.407   0.241  -2.013  1.00  0.00           H  
HETATM   72  H31 UNL     1       1.643  -2.195  -1.486  1.00  0.00           H  
HETATM   73  H32 UNL     1       1.124  -2.878   0.059  1.00  0.00           H  
HETATM   74  H33 UNL     1       3.542  -2.511   0.215  1.00  0.00           H  
HETATM   75  H34 UNL     1       2.749  -1.290   1.202  1.00  0.00           H  
HETATM   76  H35 UNL     1       3.174   0.500  -0.567  1.00  0.00           H  
HETATM   77  H36 UNL     1       4.572  -2.794  -1.497  1.00  0.00           H  
HETATM   78  H37 UNL     1       5.796  -2.339  -0.306  1.00  0.00           H  
HETATM   79  H38 UNL     1       6.103  -2.116  -2.050  1.00  0.00           H  
HETATM   80  H39 UNL     1       4.698   1.395  -1.797  1.00  0.00           H  
HETATM   81  H40 UNL     1       5.431   0.347  -3.026  1.00  0.00           H  
HETATM   82  H41 UNL     1       6.552   1.210  -0.364  1.00  0.00           H  
HETATM   83  H42 UNL     1       7.090   1.767  -1.948  1.00  0.00           H  
HETATM   84  H43 UNL     1       7.859  -0.611  -2.584  1.00  0.00           H  
HETATM   85  H44 UNL     1       8.598  -2.854  -1.381  1.00  0.00           H  
HETATM   86  H45 UNL     1       9.771  -2.403  -0.101  1.00  0.00           H  
HETATM   87  H46 UNL     1       9.947  -1.715  -1.729  1.00  0.00           H  
HETATM   88  H47 UNL     1       7.322   0.148   1.047  1.00  0.00           H  
HETATM   89  H48 UNL     1       7.843  -1.590   1.325  1.00  0.00           H  
HETATM   90  H49 UNL     1       9.135   0.035   2.587  1.00  0.00           H  
HETATM   91  H50 UNL     1      10.058  -0.993   1.471  1.00  0.00           H  
HETATM   92  H51 UNL     1       9.171   1.936   0.775  1.00  0.00           H  
HETATM   93  H52 UNL     1      10.720   3.153  -0.241  1.00  0.00           H  
HETATM   94  H53 UNL     1      11.635   2.204  -1.457  1.00  0.00           H  
HETATM   95  H54 UNL     1      12.455   2.760   0.079  1.00  0.00           H  
HETATM   96  H55 UNL     1      11.993  -0.442   1.454  1.00  0.00           H  
HETATM   97  H56 UNL     1      13.003   0.369   0.261  1.00  0.00           H  
HETATM   98  H57 UNL     1      11.725  -0.796  -0.318  1.00  0.00           H  
HETATM   99  H58 UNL     1      -6.424  -2.743  -0.340  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    7    7
CONECT    6   46
CONECT    7    8    9
CONECT    8   47   48   49
CONECT    9   10   40   40
CONECT   10   11   50   51
CONECT   11   12   12   52
CONECT   12   13   14
CONECT   13   53   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   23   69   70   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   27   76
CONECT   27   28   29
CONECT   28   77   78   79
CONECT   29   30   80   81
CONECT   30   31   82   83
CONECT   31   32   32   84
CONECT   32   33   34
CONECT   33   85   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   37   92
CONECT   37   38   39
CONECT   38   93   94   95
CONECT   39   96   97   98
CONECT   40   41
CONECT   41   99
END

HMDB0012147
     RDKit          3D
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol
 99 99  0  0  0  0  0  0  0  0999 V2000
  -10.9888   -4.2587   -1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7213   -3.8143   -1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5436   -2.4255   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5295   -1.5405   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3129   -0.1619   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3410    0.7007   -1.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0839    0.3232   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7826    1.7613   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0641   -0.5775   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406   -0.0666   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    0.2821    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266    1.4039    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443    1.4954    3.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    2.5402    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314    2.9993    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    1.9782    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.5858    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    2.1929    3.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.5608    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.0684    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -0.9529    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.8479   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    0.3819   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -1.9462   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -1.5932    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.5073   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -0.6695   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -2.0077   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    0.4765   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012    0.8554   -1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420   -0.2651   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728   -0.9107   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987   -2.0283   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -0.6038    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3651   -0.1500    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276    1.0658    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    1.1391    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5269    2.3743   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9542   -0.0190    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3065   -1.9247   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -2.8529   -0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7504   -3.7508   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1249   -5.3516   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1782   -3.9892   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5006   -1.8511   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3797    1.6829   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991    2.0346   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7044    2.0982    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6174    2.3493   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -0.8571   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605    0.7472   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -0.5388    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6398    1.5726    3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986    0.6234    3.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093    2.4709    3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780    2.5078   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788    3.4304    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    3.8225    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    3.5190    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    1.5182    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    3.3011    3.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    1.8823    4.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    1.8228    3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.8965    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -0.3294    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.9395   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -0.3625    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.8538    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9008    1.2195   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    0.2409   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -2.1947   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -2.8782    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -2.5115    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -1.2898    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.5002   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -2.7943   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -2.3387   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -2.1165   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    1.3950   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    0.3467   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524    1.2096   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899    1.7669   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -0.6114   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977   -2.8538   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707   -2.4030   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -1.7147   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    0.1479    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -1.5905    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    0.0354    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579   -0.9931    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1708    1.9359    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7195    3.1530   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346    2.2045   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4548    2.7598    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9929   -0.4420    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    0.3686    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7246   -0.7965   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4236   -2.7429   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 41 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Demethoxyubiquinol-6	HMDB
DMQH2	HMDB

Chemical Formula

C₃₈H₅₈O₃

Average Molecular Weight

562.8653

Monoisotopic Molecular Weight

562.438595722

IUPAC Name

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

Traditional Name

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

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)=C1O

InChI Identifier

InChI=1S/C38H58O3/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/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17-,30-19+,31-21+,32-23+,33-25-

InChI Key

ATQQULXELMEJIX-LYBKPRGTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-Polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

2-polyprenyl-6-methoxyphenols

Alternative Parents

Substituents

2-polyprenyl-6-methoxyphenol
Polyprenylbenzoquinol
Sesterterpenoid
Prenylbenzoquinol
Methoxyphenol
Anisole
Hydroquinone
M-cresol
Phenoxy compound
O-cresol
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0012147)
Membrane (HMDB: HMDB0012147)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00034 g/L	ALOGPS
logP	8.69	ALOGPS
logP	11.75	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	184.78 m³·mol⁻¹	ChemAxon
Polarizability	71.58 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	242.314	30932474
DeepCCS	[M-H]-	239.918	30932474
DeepCCS	[M-2H]-	272.823	30932474
DeepCCS	[M+Na]+	248.227	30932474
AllCCS	[M+H]+	245.7	32859911
AllCCS	[M+H-H2O]+	244.2	32859911
AllCCS	[M+NH4]+	247.0	32859911
AllCCS	[M+Na]+	247.4	32859911
AllCCS	[M-H]-	228.9	32859911
AllCCS	[M+Na-2H]-	231.9	32859911
AllCCS	[M+HCOO]-	235.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol	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)=C1O	5598.9	Standard polar	33892256
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol	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)=C1O	3896.2	Standard non polar	33892256
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol	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)=C1O	4180.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=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)=C1O	4057.9	Semi standard non polar	33892256
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol,1TMS,isomer #2	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)=C1O[Si](C)(C)C	4099.9	Semi standard non polar	33892256
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=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)=C1O[Si](C)(C)C	4054.2	Semi standard non polar	33892256
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=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)=C1O	4259.2	Semi standard non polar	33892256
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol,1TBDMS,isomer #2	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)=C1O[Si](C)(C)C(C)(C)C	4312.7	Semi standard non polar	33892256
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=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)=C1O[Si](C)(C)C(C)(C)C	4460.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-054n-1194540000-466a2f39b3b2e1a9599f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol GC-MS (1 TMS) - 70eV, Positive	splash10-014i-3164739000-3ccf521f4ba1c0671577	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol GC-MS ("2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 10V, Positive-QTOF	splash10-03di-0223090000-f1d6a4aea9e7eb4b0102	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 20V, Positive-QTOF	splash10-00mn-1569330000-c7f577f33e28c71856c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 40V, Positive-QTOF	splash10-052b-1279410000-ae2a0e05010df8bae065	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 10V, Negative-QTOF	splash10-03di-0000090000-1d878154c6f0338fc482	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 20V, Negative-QTOF	splash10-03di-0000190000-9ec70830296fe8969198	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 40V, Negative-QTOF	splash10-0002-1300590000-ecf1341126aa6bea52a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 10V, Negative-QTOF	splash10-03di-0000090000-9c70ab0daa306237f1ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 20V, Negative-QTOF	splash10-0j4r-0910160000-42400c020e70745fbe28	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 40V, Negative-QTOF	splash10-000i-1912200000-a51605365380d96acffa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 10V, Positive-QTOF	splash10-0il0-5127980000-5c018466fdd3ac282545	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 20V, Positive-QTOF	splash10-053s-9447310000-fd6ec10eb5e5ff5a5f0e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 40V, Positive-QTOF	splash10-000x-9522000000-eceec92bf738fa047a41	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028804

KNApSAcK ID

Not Available

Chemspider ID

30776601

KEGG Compound ID

Not Available

BioCyc ID

2-HEXAPRENYL-3-METHYL-6-METHOXY-14-BENZ

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481382

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol (HMDB0012147)

MOL for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

3D MOL for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

3D SDF for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

3D-SDF for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

PDB for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

3D PDB for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

SMILES for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

INCHI for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

Structure for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

3D Structure for HMDB0012147 (2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra