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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-12 14:29:56 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006818

Secondary Accession Numbers

HMDB06818

Metabolite Identification

Common Name

2-Hexaprenyl-6-methoxy-1,4-benzoquinone

Description

2-Hexaprenyl-6-methoxy-1,4-benzoquinone is involved in the ubiquinone biosynthesis pathway. 2-Hexaprenyl-6-methoxy-1,4-benzoquinone is created from 2-Hexaprenyl-6-methoxyphenol by ubiquinone biosynthesis monooxygenase Coq6 [EC:1.14.13.-]. 2-Hexaprenyl-6-methoxy-1,4-benzoquinone is then converted into 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone by ubiquinone biosynthesis methyltransferase [EC:2.1.1.-].

Structure

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


  Mrv0541 02231220522D          

 40 40  0  0  0  0            999 V2000
   12.5675  -19.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675  -18.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -19.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834  -10.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834   -9.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545  -13.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545  -12.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5690  -11.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -8.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9979   -8.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1400  -13.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -7.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5690  -12.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9979   -9.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -14.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1400  -14.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4269   -6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4269   -7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1414   -5.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -16.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545  -10.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834   -8.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -13.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1414   -5.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -16.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -17.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -5.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -18.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820  -18.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -18.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820  -19.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5704   -3.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1414   -3.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -19.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -19.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675  -20.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 40  1  0  0  0  0
  2 33  2  0  0  0  0
  3 38  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0006818
     RDKit          3D
2-Hexaprenyl-6-methoxy-1,4-benzoquinone
 94 94  0  0  0  0  0  0  0  0999 V2000
   12.3468    1.5746   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    1.2380   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    1.4386    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6600    2.6406    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.8255    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496    3.9851    2.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777    1.6705    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    0.4550    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -0.6571    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564   -1.2060    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -2.4736    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826   -3.3473    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830   -3.1732   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -2.5649   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -1.9219   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.6954   -2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653    0.1111   -2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -0.0314   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -0.9066   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.1856   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.6618   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -1.8978   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.0211   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    1.1906    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.8973    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    2.0638    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    1.4857    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    2.6975    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287    3.1102    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209    1.9331    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6425    1.6833    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5810    2.6385    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1162    0.4912   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9305   -0.3580    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3934   -1.5532   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6744   -1.8016   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0964   -3.0039   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7049   -0.9022   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    0.3001    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3843   -0.8156    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3996    2.6741   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9444    1.3426   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676    0.9864    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795    3.4935    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    1.8231    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294   -0.2948    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   -1.4336    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.5645   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -3.2785    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057   -2.9893    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -4.4058    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -3.7183   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -4.0670   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -3.3579   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -1.8421   -2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -2.4558   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    0.1442   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    1.1519   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -0.3160   -3.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.8409   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.3725   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.8593   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -1.1314    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.7324    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -1.8044   -2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -2.7926   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.1310   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    0.2379   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -0.7857   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.8962    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    1.9096   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    2.3129   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2935    1.6498    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    2.0281    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    3.5949    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4121    3.6722    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6421    2.4048    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -0.1030   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567    0.7491   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3061   -0.7175    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7862    0.1806    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6455   -2.2178   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2935   -3.2280   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0407   -2.7817   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1893   -3.8879   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8138   -1.0759    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7077   -1.1748   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5521    0.1555   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 34 35  1  0
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  8 39  1  0
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 39  3  1  0
  1 41  1  0
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 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
M  END


  Mrv0541 02231220522D          

 40 40  0  0  0  0            999 V2000
   12.5675  -19.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675  -18.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -19.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834  -10.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834   -9.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545  -13.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545  -12.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5690  -11.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -8.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9979   -8.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1400  -13.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -7.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5690  -12.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9979   -9.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -14.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1400  -14.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4269   -6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4269   -7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1414   -5.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -16.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545  -10.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834   -8.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255  -13.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1414   -5.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -16.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -17.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -5.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -18.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820  -18.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -18.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820  -19.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5704   -3.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1414   -3.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7110  -19.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965  -19.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675  -20.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 40  1  0  0  0  0
  2 33  2  0  0  0  0
  3 38  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
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 11 24  1  0  0  0  0
 12 19  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
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 21 26  2  0  0  0  0
 21 29  1  0  0  0  0
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 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006818

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+

> <INCHI_KEY>
SCPRZSDIZDIQOW-FRICUITQSA-N

> <FORMULA>
C37H54O3

> <MOLECULAR_WEIGHT>
546.8229

> <EXACT_MASS>
546.407295594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
69.03625491842524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
10.527550993666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.941427837132697

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
180.31910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006818
     RDKit          3D
2-Hexaprenyl-6-methoxy-1,4-benzoquinone
 94 94  0  0  0  0  0  0  0  0999 V2000
   12.3468    1.5746   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 93  1  0
 38 94  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      23.459 -37.089   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      23.459 -34.009   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.794 -37.089   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      34.129 -20.148   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.129 -18.608   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.462 -24.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.462 -23.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.795 -20.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.796 -15.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.463 -16.298   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.128 -25.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.796 -13.988   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.795 -22.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.463 -17.838   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.794 -27.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.794 -29.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.128 -27.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.130 -11.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.130 -13.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.464 -10.908   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.461 -30.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.462 -20.148   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.129 -15.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.794 -24.768   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.464  -9.368   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.461 -31.699   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.127 -32.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.796 -10.908   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.127 -29.389   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.798  -8.598   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.127 -34.009   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.798  -7.058   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.793 -34.779   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.461 -34.779   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.793 -36.319   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.131  -6.288   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.464  -6.288   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.461 -36.319   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.127 -37.089   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.459 -38.629   0.000  0.00  0.00           C+0
CONECT    1   35   40                                                       
CONECT    2   33                                                            
CONECT    3   38                                                            
CONECT    4    5    8                                                       
CONECT    5    4   14                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8    4   13   22                                                  
CONECT    9   10   12                                                       
CONECT   10    9   14   23                                                  
CONECT   11    6   17   24                                                  
CONECT   12    9   19                                                       
CONECT   13    7    8                                                       
CONECT   14    5   10                                                       
CONECT   15   16   17                                                       
CONECT   16   15   21                                                       
CONECT   17   11   15                                                       
CONECT   18   19   20   28                                                  
CONECT   19   12   18                                                       
CONECT   20   18   25                                                       
CONECT   21   16   26   29                                                  
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   20   30                                                       
CONECT   26   21   27                                                       
CONECT   27   26   31                                                       
CONECT   28   18                                                            
CONECT   29   21                                                            
CONECT   30   25   32                                                       
CONECT   31   27   33   34                                                  
CONECT   32   30   36   37                                                  
CONECT   33    2   31   35                                                  
CONECT   34   31   38                                                       
CONECT   35    1   33   39                                                  
CONECT   36   32                                                            
CONECT   37   32                                                            
CONECT   38    3   34   39                                                  
CONECT   39   35   38                                                       
CONECT   40    1                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0006818
HETATM    1  C1  UNL     1      12.347   1.575  -0.370  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.021   1.238  -0.650  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.939   1.439   0.181  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.660   2.641   0.664  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.503   2.826   1.546  1.00  0.00           C  
HETATM    6  O2  UNL     1       8.250   3.985   2.000  1.00  0.00           O  
HETATM    7  C5  UNL     1       7.678   1.671   1.875  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.939   0.455   1.402  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.031  -0.657   1.800  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.456  -1.206   0.526  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.552  -2.474   0.210  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.283  -3.347   1.226  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.083  -3.173  -0.956  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.379  -2.565  -2.062  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.105  -1.922  -1.683  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.797  -0.695  -2.003  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.765   0.111  -2.792  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.518  -0.031  -1.641  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.588  -0.907  -0.864  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.315  -0.186  -0.539  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.826  -0.662  -0.995  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.797  -1.898  -1.813  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.129  -0.021  -0.726  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.922   1.191   0.121  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.207   1.897   0.415  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.661   2.064   1.641  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.771   1.486   2.726  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.936   2.698   2.024  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.829   3.110   0.916  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.321   1.933   0.173  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.643   1.683   0.033  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.581   2.638   0.657  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.116   0.491  -0.721  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.931  -0.358   0.231  1.00  0.00           C  
HETATM   35  C33 UNL     1      -9.393  -1.553  -0.549  1.00  0.00           C  
HETATM   36  C34 UNL     1     -10.674  -1.802  -0.705  1.00  0.00           C  
HETATM   37  C35 UNL     1     -11.096  -3.004  -1.490  1.00  0.00           C  
HETATM   38  C36 UNL     1     -11.705  -0.902  -0.111  1.00  0.00           C  
HETATM   39  C37 UNL     1       9.083   0.300   0.536  1.00  0.00           C  
HETATM   40  O3  UNL     1       9.384  -0.816   0.057  1.00  0.00           O  
HETATM   41  H1  UNL     1      12.400   2.674  -0.199  1.00  0.00           H  
HETATM   42  H2  UNL     1      12.944   1.343  -1.287  1.00  0.00           H  
HETATM   43  H3  UNL     1      12.768   0.986   0.460  1.00  0.00           H  
HETATM   44  H4  UNL     1      10.279   3.494   0.413  1.00  0.00           H  
HETATM   45  H5  UNL     1       6.824   1.823   2.529  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.229  -0.295   2.446  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.574  -1.434   2.338  1.00  0.00           H  
HETATM   48  H8  UNL     1       5.945  -0.564  -0.167  1.00  0.00           H  
HETATM   49  H9  UNL     1       6.763  -3.279   2.226  1.00  0.00           H  
HETATM   50  H10 UNL     1       8.306  -2.989   1.260  1.00  0.00           H  
HETATM   51  H11 UNL     1       7.249  -4.406   0.966  1.00  0.00           H  
HETATM   52  H12 UNL     1       6.996  -3.718  -1.381  1.00  0.00           H  
HETATM   53  H13 UNL     1       5.487  -4.067  -0.563  1.00  0.00           H  
HETATM   54  H14 UNL     1       5.066  -3.358  -2.821  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.934  -1.842  -2.687  1.00  0.00           H  
HETATM   56  H16 UNL     1       3.332  -2.456  -1.098  1.00  0.00           H  
HETATM   57  H17 UNL     1       5.771   0.144  -2.385  1.00  0.00           H  
HETATM   58  H18 UNL     1       4.374   1.152  -3.006  1.00  0.00           H  
HETATM   59  H19 UNL     1       4.879  -0.316  -3.833  1.00  0.00           H  
HETATM   60  H20 UNL     1       2.784   0.841  -1.009  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.975   0.373  -2.518  1.00  0.00           H  
HETATM   62  H22 UNL     1       1.336  -1.859  -1.305  1.00  0.00           H  
HETATM   63  H23 UNL     1       2.056  -1.131   0.141  1.00  0.00           H  
HETATM   64  H24 UNL     1       0.334   0.732   0.069  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.142  -1.804  -2.704  1.00  0.00           H  
HETATM   66  H26 UNL     1      -0.476  -2.793  -1.248  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.806  -2.131  -2.208  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.679   0.238  -1.655  1.00  0.00           H  
HETATM   69  H29 UNL     1      -2.758  -0.786  -0.215  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.405   0.896   1.064  1.00  0.00           H  
HETATM   71  H31 UNL     1      -1.263   1.910  -0.398  1.00  0.00           H  
HETATM   72  H32 UNL     1      -3.763   2.313  -0.412  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.673   0.402   2.593  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.293   1.650   3.685  1.00  0.00           H  
HETATM   75  H35 UNL     1      -1.816   2.028   2.713  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.734   3.595   2.682  1.00  0.00           H  
HETATM   77  H37 UNL     1      -5.473   1.982   2.692  1.00  0.00           H  
HETATM   78  H38 UNL     1      -5.333   3.854   0.249  1.00  0.00           H  
HETATM   79  H39 UNL     1      -6.681   3.677   1.384  1.00  0.00           H  
HETATM   80  H40 UNL     1      -5.676   1.223  -0.277  1.00  0.00           H  
HETATM   81  H41 UNL     1      -8.498   2.672   1.761  1.00  0.00           H  
HETATM   82  H42 UNL     1      -8.412   3.672   0.294  1.00  0.00           H  
HETATM   83  H43 UNL     1      -9.642   2.405   0.436  1.00  0.00           H  
HETATM   84  H44 UNL     1      -7.227  -0.103  -1.022  1.00  0.00           H  
HETATM   85  H45 UNL     1      -8.657   0.749  -1.629  1.00  0.00           H  
HETATM   86  H46 UNL     1      -8.306  -0.717   1.058  1.00  0.00           H  
HETATM   87  H47 UNL     1      -9.786   0.181   0.659  1.00  0.00           H  
HETATM   88  H48 UNL     1      -8.645  -2.218  -0.989  1.00  0.00           H  
HETATM   89  H49 UNL     1     -10.294  -3.228  -2.217  1.00  0.00           H  
HETATM   90  H50 UNL     1     -12.041  -2.782  -2.009  1.00  0.00           H  
HETATM   91  H51 UNL     1     -11.189  -3.888  -0.825  1.00  0.00           H  
HETATM   92  H52 UNL     1     -11.814  -1.076   0.968  1.00  0.00           H  
HETATM   93  H53 UNL     1     -12.708  -1.175  -0.552  1.00  0.00           H  
HETATM   94  H54 UNL     1     -11.552   0.156  -0.355  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   44
CONECT    5    6    6    7
CONECT    7    8    8   45
CONECT    8    9   39
CONECT    9   10   46   47
CONECT   10   11   11   48
CONECT   11   12   13
CONECT   12   49   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   16   56
CONECT   16   17   18
CONECT   17   57   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   21   64
CONECT   21   22   23
CONECT   22   65   66   67
CONECT   23   24   68   69
CONECT   24   25   70   71
CONECT   25   26   26   72
CONECT   26   27   28
CONECT   27   73   74   75
CONECT   28   29   76   77
CONECT   29   30   78   79
CONECT   30   31   31   80
CONECT   31   32   33
CONECT   32   81   82   83
CONECT   33   34   84   85
CONECT   34   35   86   87
CONECT   35   36   36   88
CONECT   36   37   38
CONECT   37   89   90   91
CONECT   38   92   93   94
CONECT   39   40   40
END

HMDB0006818
     RDKit          3D
2-Hexaprenyl-6-methoxy-1,4-benzoquinone
 94 94  0  0  0  0  0  0  0  0999 V2000
   12.3468    1.5746   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    1.2380   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    1.4386    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6600    2.6406    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.8255    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496    3.9851    2.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777    1.6705    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    0.4550    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -0.6571    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564   -1.2060    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -2.4736    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826   -3.3473    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830   -3.1732   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -2.5649   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -1.9219   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.6954   -2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653    0.1111   -2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -0.0314   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -0.9066   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.1856   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.6618   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -1.8978   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.0211   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    1.1906    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.8973    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    2.0638    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    1.4857    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    2.6975    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287    3.1102    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209    1.9331    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6425    1.6833    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5810    2.6385    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1162    0.4912   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9305   -0.3580    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3934   -1.5532   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6744   -1.8016   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0964   -3.0039   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7049   -0.9022   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    0.3001    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3843   -0.8156    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3996    2.6741   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9444    1.3426   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676    0.9864    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795    3.4935    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    1.8231    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294   -0.2948    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   -1.4336    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446   -0.5645   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -3.2785    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057   -2.9893    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -4.4058    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -3.7183   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -4.0670   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -3.3579   -2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -1.8421   -2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -2.4558   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    0.1442   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    1.1519   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -0.3160   -3.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.8409   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.3725   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.8593   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -1.1314    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.7324    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -1.8044   -2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -2.7926   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.1310   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    0.2379   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -0.7857   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.8962    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    1.9096   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    2.3129   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    0.4022    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    1.6498    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    2.0281    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    3.5949    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    1.9819    2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335    3.8537    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809    3.6769    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756    1.2226   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4980    2.6722    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4121    3.6722    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6421    2.4048    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -0.1030   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567    0.7491   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3061   -0.7175    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7862    0.1806    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6455   -2.2178   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2935   -3.2280   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0407   -2.7817   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1893   -3.8879   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8138   -1.0759    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7077   -1.1748   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5521    0.1555   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
  8 39  1  0
 39 40  2  0
 39  3  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Polyprenyl-6-methoxy-1,4-benzoquinol	HMDB
DDMQH2	HMDB

Chemical Formula

C₃₇H₅₄O₃

Average Molecular Weight

546.8229

Monoisotopic Molecular Weight

546.407295594

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+

InChI Key

SCPRZSDIZDIQOW-FRICUITQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Polyprenylbenzoquinones

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

polyprenylbenzoquinone (CHEBI:27752 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006818)

Source

Endogenous

Endogenous (HMDB: HMDB0006818)

Animal

Animal (HMDB: HMDB0006818)

Exogenous

Food

Food (HMDB: HMDB0006818)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0006818)

Process

Role

Biological role

Energy source (HMDB: HMDB0006818)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006818)

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	0.00036 g/L	ALOGPS
logP	8.41	ALOGPS
logP	10.53	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	180.32 m³·mol⁻¹	ChemAxon
Polarizability	69.04 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]+	242.564	30932474
DeepCCS	[M-H]-	240.169	30932474
DeepCCS	[M-2H]-	273.054	30932474
DeepCCS	[M+Na]+	248.477	30932474
AllCCS	[M+H]+	244.6	32859911
AllCCS	[M+H-H2O]+	243.0	32859911
AllCCS	[M+NH4]+	246.0	32859911
AllCCS	[M+Na]+	246.4	32859911
AllCCS	[M-H]-	225.6	32859911
AllCCS	[M+Na-2H]-	229.7	32859911
AllCCS	[M+HCOO]-	234.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.14 minutes	32390414
Predicted by Siyang on May 30, 2022	33.3946 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4990.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	846.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	395.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	414.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1270.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1377.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2985.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1100.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1900.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	987.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	636.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	271.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	828.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexaprenyl-6-methoxy-1,4-benzoquinone	COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O	4770.0	Standard polar	33892256
2-Hexaprenyl-6-methoxy-1,4-benzoquinone	COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O	3772.2	Standard non polar	33892256
2-Hexaprenyl-6-methoxy-1,4-benzoquinone	COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O	4076.6	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-6-methoxy-1,4-benzoquinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0560-2796760000-ce022e97d5e44ff9c901	2017-09-01	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-6-methoxy-1,4-benzoquinone 10V, Positive-QTOF	splash10-0002-1122090000-ba2655d411b93ef8fbb5	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 20V, Positive-QTOF	splash10-004j-0479520000-8e7c5aaeb9fd993e7e59	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 40V, Positive-QTOF	splash10-00lj-5389820000-c681b8bdedfe3c9481bc	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 10V, Negative-QTOF	splash10-0002-0000090000-4487eac63a220f28941b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 20V, Negative-QTOF	splash10-0002-0000190000-3901c58bd6201adcfdf1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 40V, Negative-QTOF	splash10-06vi-5210490000-9fa6e69a66925ea89c1f	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 10V, Negative-QTOF	splash10-0002-0000090000-4a273ac8f57867e9838e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 20V, Negative-QTOF	splash10-0002-0520190000-9fe652b8c050d974a794	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 40V, Negative-QTOF	splash10-01rl-1916140000-85bcbc9707e7e38066eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 10V, Positive-QTOF	splash10-054n-4350980000-3dae66c6f27d735ff02d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 20V, Positive-QTOF	splash10-0udi-3910100000-443d7964a5424b957451	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-6-methoxy-1,4-benzoquinone 40V, Positive-QTOF	splash10-0f7o-9831100000-190357a500b5697e8dbb	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Ubiquinone Biosynthesis

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

FDB024098

KNApSAcK ID

Not Available

Chemspider ID

4444375

KEGG Compound ID

C05803

BioCyc ID

CPD-11655

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280826

PDB ID

Not Available

ChEBI ID

27752

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

Not Available

Enzymes

Enzyme Details

1. 2-methoxy-6-polyprenyl-1,4-benzoquinol methylase, mitochondrial

General function:: Involved in methyltransferase activity
Specific function:: Methyltransferase required for the conversion of 2-polyprenyl-6-methoxy-1,4-benzoquinol (DDMQH2) to 2-polyprenyl-3-methyl-6-methoxy-1,4-benzoquinol (DMQH2) (By similarity).
Gene Name:: COQ5
Uniprot ID:: Q5HYK3
Molecular weight:: 37140.17

Reactions

2-Hexaprenyl-6-methoxy-1,4-benzoquinone + S-Adenosylmethionine → 2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone + S-Adenosylhomocysteine	details

Enzyme Details

2. Ubiquinone biosynthesis monooxygenase COQ6

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: COQ6
Uniprot ID:: Q9Y2Z9
Molecular weight:: Not Available

Reactions

2-Hexaprenyl-6-methoxyphenol + Oxygen → 2-Hexaprenyl-6-methoxy-1,4-benzoquinone + Water	details

Showing metabocard for 2-Hexaprenyl-6-methoxy-1,4-benzoquinone (HMDB0006818)

MOL for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

3D MOL for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

3D SDF for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

3D-SDF for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

PDB for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

3D PDB for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

SMILES for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

INCHI for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

Structure for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

3D Structure for HMDB0006818 (2-Hexaprenyl-6-methoxy-1,4-benzoquinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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