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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 14:36:36 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006820

Secondary Accession Numbers

HMDB06820

Metabolite Identification

Common Name

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

Description

2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone is involved in the ubiquinone biosynthesis pathway. 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone is created from 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone by ubiquinone biosynthesis monooxygenase Coq7 [EC:1.14.13.-]. 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone is then converted to ubiquinone by hexaprenyldihydroxybenzoate methyltransferase [EC:2.1.1.114].

Structure

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


  Mrv0541 02231220522D          

 42 42  0  0  0  0            999 V2000
    7.7090  -17.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090  -19.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669  -19.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380  -19.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -9.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959  -12.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959  -11.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -9.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7104  -10.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815  -12.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8538   -7.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669  -14.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669  -14.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1394   -7.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7104  -11.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8538   -6.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1394   -8.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815  -13.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8524  -15.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380  -16.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5683   -5.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5683   -6.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8524  -16.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2828   -5.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380  -17.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959   -9.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669  -12.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -7.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2828   -4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380  -14.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8524  -17.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235  -17.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8538   -5.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8524  -18.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235  -18.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9974   -3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669  -17.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380  -19.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9974   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2828   -2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7118   -2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090  -19.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  2 42  1  0  0  0  0
  3 34  2  0  0  0  0
  4 38  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
  9 26  1  0  0  0  0
 10 18  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 31  2  0  0  0  0
 25 32  1  0  0  0  0
 29 36  1  0  0  0  0
 31 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0006820
     RDKit          3D
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
 98 98  0  0  0  0  0  0  0  0999 V2000
  -11.6617   -5.1011   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0477   -4.1007   -1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6286   -2.9528   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3587   -2.7208   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4542   -3.6139   -1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926   -1.5352   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3379   -1.4578   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864   -0.4242    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8425    0.4341   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    0.3046   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679    1.5037    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.3843    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.4422    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    3.3146    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    3.1695   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.4039    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    4.2681    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    2.9490    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.0876    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    2.5038    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.7768    2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    0.6291    2.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.7113    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.6713    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    2.6523    2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    1.8537   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.8386   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -0.5076   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750   -1.0100   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -0.2786   -2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805   -2.3813   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8150   -2.4997   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9789   -2.0651   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   -2.9249   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8341   -4.3679   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268   -2.4958   -2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6583   -0.7045    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2257    0.5117    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1330   -0.8967    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7278   -4.5809   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4547    5.1020    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    4.3912    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1326    1.4653    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1443   -1.0265   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4943    1.1297    0.4891 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
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 38 96  1  0
 38 97  1  0
 38 98  1  0
M  END


  Mrv0541 02231220522D          

 42 42  0  0  0  0            999 V2000
    7.7090  -17.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090  -19.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669  -19.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380  -19.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -9.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006820

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
IALHZQNPELKEGE-HGJBZHBGSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
71.95125483015968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
10.404443801666666

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.206931009921238

> <JCHEM_PKA_STRONGEST_BASIC>
-5.019293046493225

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
186.64360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006820
     RDKit          3D
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
 98 98  0  0  0  0  0  0  0  0999 V2000
  -11.6617   -5.1011   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0477   -4.1007   -1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 36 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      14.390 -32.498   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      14.390 -35.578   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      19.725 -35.578   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.058 -37.118   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      25.060 -18.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.392 -23.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.392 -21.718   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.060 -17.098   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.726 -19.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.059 -24.028   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.727 -14.018   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.725 -26.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.725 -27.878   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.394 -14.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.726 -20.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.727 -12.478   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.394 -16.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.059 -25.568   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.391 -28.648   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.058 -30.958   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.061 -10.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.061 -11.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.391 -30.188   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.395  -9.398   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.058 -32.498   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.392 -18.638   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.725 -23.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.060 -14.018   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.395  -7.858   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.058 -27.878   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.391 -33.268   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.724 -33.268   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.727  -9.398   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.391 -34.808   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.724 -34.808   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.728  -7.087   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.725 -32.498   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.058 -35.578   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.728  -5.547   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.395  -4.777   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.062  -4.777   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.390 -37.118   0.000  0.00  0.00           C+0
CONECT    1   32                                                            
CONECT    2   35   42                                                       
CONECT    3   34                                                            
CONECT    4   38                                                            
CONECT    5    8    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   15                                                       
CONECT    8    5   17                                                       
CONECT    9    5   15   26                                                  
CONECT   10    6   18   27                                                  
CONECT   11   14   16                                                       
CONECT   12   13   18                                                       
CONECT   13   12   19                                                       
CONECT   14   11   17   28                                                  
CONECT   15    7    9                                                       
CONECT   16   11   22                                                       
CONECT   17    8   14                                                       
CONECT   18   10   12                                                       
CONECT   19   13   23   30                                                  
CONECT   20   23   25                                                       
CONECT   21   22   24   33                                                  
CONECT   22   16   21                                                       
CONECT   23   19   20                                                       
CONECT   24   21   29                                                       
CONECT   25   20   31   32                                                  
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   14                                                            
CONECT   29   24   36                                                       
CONECT   30   19                                                            
CONECT   31   25   34   37                                                  
CONECT   32    1   25   35                                                  
CONECT   33   21                                                            
CONECT   34    3   31   38                                                  
CONECT   35    2   32   38                                                  
CONECT   36   29   39                                                       
CONECT   37   31                                                            
CONECT   38    4   34   35                                                  
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

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

HMDB0006820
     RDKit          3D
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
 98 98  0  0  0  0  0  0  0  0999 V2000
  -11.6617   -5.1011   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0477   -4.1007   -1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6286   -2.9528   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3587   -2.7208   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4542   -3.6139   -1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926   -1.5352   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3379   -1.4578   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864   -0.4242    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8425    0.4341   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    0.3046   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679    1.5037    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.3843    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.4422    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    3.3146    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    3.1695   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    4.4039    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    4.2681    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    2.9490    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.0876    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    2.5038    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.7768    2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    0.6291    2.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.7113    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.6713    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    2.6523    2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    1.8537   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.8386   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -0.5076   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750   -1.0100   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -0.2786   -2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805   -2.3813   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8150   -2.4997   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9789   -2.0651   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   -2.9249   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8341   -4.3679   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268   -2.4958   -2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6583   -0.7045    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2257    0.5117    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1330   -0.8967    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9482   -0.0944    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6376   -2.0567   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8619   -2.2967   -0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8791   -5.3903   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0332   -5.9527   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4405   -4.5758   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7278   -4.5809   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8804   -1.4603   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9992   -2.4531    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7752   -0.2501    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5339    0.3498   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -0.6389   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739    1.1553   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    1.4508    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    2.5165    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    0.3989    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    1.3447   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    2.4992    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    3.2499   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    4.0072   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.2313   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    4.4486    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    5.3913    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    5.1020    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    4.3912    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    2.6252    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    1.6237   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    3.3136    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    2.8231   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -0.0359    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.6765    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.2962    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    1.4653    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -0.0142    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    3.4144    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    3.2197    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    2.1193    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    1.9559    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    2.8459   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    0.7203   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    1.2718   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -1.1247    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    0.5157   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    0.1525   -3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4356   -1.0325   -2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775   -2.8977   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283   -2.9577   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -3.5741   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8224   -1.9811    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1443   -1.0265   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6294   -4.9680   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988   -4.5214    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8617   -4.7796   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6022   -3.3717   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538   -1.7218   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9084   -2.0340   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1505    1.1718    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9771    0.2091    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4943    1.1297    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₅₆O₄

Average Molecular Weight

576.8488

Monoisotopic Molecular Weight

576.41786028

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

IALHZQNPELKEGE-HGJBZHBGSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006820)

Source

Endogenous

Endogenous (HMDB: HMDB0006820)

Animal

Animal (HMDB: HMDB0006820)

Exogenous

Food

Food (HMDB: HMDB0006820)

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: HMDB0006820)

Process

Role

Biological role

Energy source (HMDB: HMDB0006820)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006820)

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	0.00035 g/L	ALOGPS
logP	8.39	ALOGPS
logP	10.4	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	186.64 m³·mol⁻¹	ChemAxon
Polarizability	71.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	248.444	30932474
DeepCCS	[M-H]-	246.048	30932474
DeepCCS	[M-2H]-	279.027	30932474
DeepCCS	[M+Na]+	254.357	30932474
AllCCS	[M+H]+	249.0	32859911
AllCCS	[M+H-H2O]+	247.6	32859911
AllCCS	[M+NH4]+	250.4	32859911
AllCCS	[M+Na]+	250.7	32859911
AllCCS	[M-H]-	232.2	32859911
AllCCS	[M+Na-2H]-	236.6	32859911
AllCCS	[M+HCOO]-	241.5	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.	8.61 minutes	32390414
Predicted by Siyang on May 30, 2022	34.4365 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5347.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	872.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	409.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	414.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1469.2 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	1410.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3037.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1125.7 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	2061.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1028.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	710.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	239.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	851.0 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	10.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C(=O)C1=O	5274.8	Standard polar	33892256
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C(=O)C1=O	3612.4	Standard non polar	33892256
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C(=O)C1=O	4072.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone,1TMS,isomer #1	COC1=C(O[Si](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)=C(C)C(=O)C1=O	3992.2	Semi standard non polar	33892256
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone,1TBDMS,isomer #1	COC1=C(O[Si](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)=C(C)C(=O)C1=O	4235.6	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-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-06y9-2197580000-76798e00092a2c131caf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone GC-MS (1 TMS) - 70eV, Positive	splash10-003r-3147469000-8e87818f8a300107677e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone GC-MS ("2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone,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-5-hydroxy-6-methoxy-1,4-benzoquinone GC-MS (TBDMS_1_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-5-hydroxy-6-methoxy-1,4-benzoquinone 10V, Positive-QTOF	splash10-004i-0213190000-920b7c37f14e9166fd52	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 20V, Positive-QTOF	splash10-055e-0549230000-d8a6fac96d7d16b96682	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 40V, Positive-QTOF	splash10-00kb-2124910000-a366c27333a192119553	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 10V, Negative-QTOF	splash10-004i-0000190000-3f54bfed75c669f7dc33	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 20V, Negative-QTOF	splash10-00vi-2000190000-f1b2a4654166322d6bb1	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 40V, Negative-QTOF	splash10-05fr-9200760000-68e907ef0147e68a9d30	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 10V, Positive-QTOF	splash10-003r-3319380000-9dc69ff763b6321e9657	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 20V, Positive-QTOF	splash10-001i-4429300000-12764c6c973b0da55978	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 40V, Positive-QTOF	splash10-01po-9416000000-0eefff51a1672a90802a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 10V, Negative-QTOF	splash10-004i-0000090000-774ca73f3ba2d11a3818	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 20V, Negative-QTOF	splash10-004j-0711090000-843349735a4269148d36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 40V, Negative-QTOF	splash10-014l-0962220000-a82e4a622f5f27c214ac	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	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

FDB024100

KNApSAcK ID

Not Available

Chemspider ID

4444377

KEGG Compound ID

C05805

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280828

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

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. Hexaprenyldihydroxybenzoate methyltransferase, mitochondrial

General function:: Involved in methyltransferase activity
Specific function:: Not Available
Gene Name:: COQ3
Uniprot ID:: Q9NZJ6
Molecular weight:: 41053.76

Reactions

2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone + S-Adenosylmethionine → Ubiquinone 6 + S-Adenosylhomocysteine	details

Enzyme Details

2. Ubiquinone biosynthesis protein COQ7 homolog

General function:: Involved in oxidoreductase activity
Specific function:: Involved in lifespan determination in ubiquinone-independent manner. Involved in ubiquinone biosynthesis. Potential central metabolic regulator (By similarity).
Gene Name:: COQ7
Uniprot ID:: Q99807
Molecular weight:: Not Available

Reactions

2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone + Oxygen + NADPH + Hydrogen Ion → 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone + NADP + Water	details

Showing metabocard for 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone (HMDB0006820)

MOL for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

3D MOL for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

3D SDF for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

3D-SDF for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

PDB for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

3D PDB for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

SMILES for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

INCHI for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

Structure for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

3D Structure for HMDB0006820 (2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions