Hmdb loader

Showing metabocard for 2-Decaprenyl-6-methoxy-1,4-benzoquinone (HMDB0060248)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:13:19 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060248
Secondary Accession Numbers
  • HMDB60248
Metabolite Identification
Common Name2-Decaprenyl-6-methoxy-1,4-benzoquinone
Description2-Decaprenyl-6-methoxy-1,4-benzoquinone 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. Thus, 2-decaprenyl-6-methoxy-1,4-benzoquinone is considered to be a quinone lipid molecule. 2-Decaprenyl-6-methoxy-1,4-benzoquinone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866035
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060248 (2-Decaprenyl-6-methoxy-1,4-benzoquinone)


  Mrv0541 05091314132D          

 60 60  0  0  0  0            999 V2000
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0060248 (2-Decaprenyl-6-methoxy-1,4-benzoquinone)

HMDB0060248
     RDKit          3D
2-Decaprenyl-6-methoxy-1,4-benzoquinone
146146  0  0  0  0  0  0  0  0999 V2000
  -19.7148    1.0750    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9498    1.3898    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5875    1.3040    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.6363    0.8920   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1610    0.5928   -1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3979   -2.4606   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1574    3.6496    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374    1.6980   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5963    4.2217   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    4.9404   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8018    3.7282    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6590    2.9752   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7951    1.4165   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0083    0.9544   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6854    2.2020   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893   -0.3497   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036    1.6541    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1886    2.6155    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3700    1.5056   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4795   -0.0674    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8458   -2.1910    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2872   -0.0142    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9248   -2.3149   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1500   -0.9116   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0430    1.2417    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9491    0.5370   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0092   -0.3111    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58146  1  0
M  END
Download

3D SDF for HMDB0060248 (2-Decaprenyl-6-methoxy-1,4-benzoquinone)


  Mrv0541 05091314132D          

 60 60  0  0  0  0            999 V2000
   28.5788    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 13  1  0  0  0  0
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 45 24  2  0  0  0  0
 46  4  1  0  0  0  0
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 47  5  1  0  0  0  0
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 60 12  1  0  0  0  0
 60 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060248

> <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)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/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+

> <INCHI_KEY>
POYJNCVGTDCCPK-RDSVHMIISA-N

> <FORMULA>
C57H86O3

> <MOLECULAR_WEIGHT>
819.2909

> <EXACT_MASS>
818.657696618

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
106.23312609245176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
17.166408093666664

> <ALOGPS_LOGS>
-6.58

> <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>
275.52950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060248 (2-Decaprenyl-6-methoxy-1,4-benzoquinone)

HMDB0060248
     RDKit          3D
2-Decaprenyl-6-methoxy-1,4-benzoquinone
146146  0  0  0  0  0  0  0  0999 V2000
  -19.7148    1.0750    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9498    1.3898    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5875    1.3040    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0799    0.9901   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6363    0.8920   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1610    0.5928   -1.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0060248 (2-Decaprenyl-6-methoxy-1,4-benzoquinone)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      53.347   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.014   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.679   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.344   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.346   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.011   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.680   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.013   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.345   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.678   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      52.014   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.679   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.344   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   44                                                            
CONECT    2   44                                                            
CONECT    3   45                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   49                                                            
CONECT    8   50                                                            
CONECT    9   51                                                            
CONECT   10   52                                                            
CONECT   11   53                                                            
CONECT   12   60                                                            
CONECT   13   22   23                                                       
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   28   29                                                       
CONECT   17   30   31                                                       
CONECT   18   32   33                                                       
CONECT   19   34   35                                                       
CONECT   20   36   37                                                       
CONECT   21   38   39                                                       
CONECT   22   13   44                                                       
CONECT   23   13   45                                                       
CONECT   24   14   45                                                       
CONECT   25   14   46                                                       
CONECT   26   15   46                                                       
CONECT   27   15   47                                                       
CONECT   28   16   47                                                       
CONECT   29   16   48                                                       
CONECT   30   17   48                                                       
CONECT   31   17   49                                                       
CONECT   32   18   49                                                       
CONECT   33   18   50                                                       
CONECT   34   19   50                                                       
CONECT   35   19   51                                                       
CONECT   36   20   51                                                       
CONECT   37   20   52                                                       
CONECT   38   21   52                                                       
CONECT   39   21   53                                                       
CONECT   40   41   53                                                       
CONECT   41   40   54                                                       
CONECT   42   54   55                                                       
CONECT   43   55   56                                                       
CONECT   44    1    2   22                                                  
CONECT   45    3   23   24                                                  
CONECT   46    4   25   26                                                  
CONECT   47    5   27   28                                                  
CONECT   48    6   29   30                                                  
CONECT   49    7   31   32                                                  
CONECT   50    8   33   34                                                  
CONECT   51    9   35   36                                                  
CONECT   52   10   37   38                                                  
CONECT   53   11   39   40                                                  
CONECT   54   41   42   57                                                  
CONECT   55   42   43   58                                                  
CONECT   56   43   57   60                                                  
CONECT   57   54   56   59                                                  
CONECT   58   55                                                            
CONECT   59   57                                                            
CONECT   60   12   56                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END
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3D PDB for HMDB0060248 (2-Decaprenyl-6-methoxy-1,4-benzoquinone)

COMPND    HMDB0060248
HETATM    1  C1  UNL     1     -19.715   1.075   1.864  1.00  0.00           C  
HETATM    2  O1  UNL     1     -18.950   1.390   0.737  1.00  0.00           O  
HETATM    3  C2  UNL     1     -17.587   1.304   0.627  1.00  0.00           C  
HETATM    4  C3  UNL     1     -17.080   0.990  -0.575  1.00  0.00           C  
HETATM    5  C4  UNL     1     -15.636   0.892  -0.714  1.00  0.00           C  
HETATM    6  O2  UNL     1     -15.161   0.593  -1.859  1.00  0.00           O  
HETATM    7  C5  UNL     1     -14.738   1.123   0.406  1.00  0.00           C  
HETATM    8  C6  UNL     1     -15.257   1.430   1.571  1.00  0.00           C  
HETATM    9  C7  UNL     1     -14.371   1.680   2.773  1.00  0.00           C  
HETATM   10  C8  UNL     1     -12.964   1.498   2.375  1.00  0.00           C  
HETATM   11  C9  UNL     1     -12.240   0.561   2.956  1.00  0.00           C  
HETATM   12  C10 UNL     1     -12.838  -0.321   4.023  1.00  0.00           C  
HETATM   13  C11 UNL     1     -10.828   0.283   2.616  1.00  0.00           C  
HETATM   14  C12 UNL     1     -10.390   1.246   1.526  1.00  0.00           C  
HETATM   15  C13 UNL     1      -8.968   0.950   1.139  1.00  0.00           C  
HETATM   16  C14 UNL     1      -8.725   0.682  -0.118  1.00  0.00           C  
HETATM   17  C15 UNL     1      -9.794   0.675  -1.124  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.333   0.325  -0.532  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.452  -1.077  -1.130  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.110  -1.534  -1.559  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.873  -1.788  -2.828  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.078  -1.559  -3.743  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.629  -2.295  -3.413  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.467  -2.595  -2.570  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.882  -1.486  -1.844  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.556  -1.512  -0.552  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.787  -2.721   0.240  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.919  -0.301   0.063  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.520  -0.674   0.582  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.275  -1.193  -0.574  1.00  0.00           C  
HETATM   31  C29 UNL     1       0.811  -2.393  -0.534  1.00  0.00           C  
HETATM   32  C30 UNL     1       0.716  -3.343   0.600  1.00  0.00           C  
HETATM   33  C31 UNL     1       1.562  -2.897  -1.734  1.00  0.00           C  
HETATM   34  C32 UNL     1       2.948  -3.230  -1.358  1.00  0.00           C  
HETATM   35  C33 UNL     1       3.681  -2.038  -0.862  1.00  0.00           C  
HETATM   36  C34 UNL     1       4.775  -1.663  -1.510  1.00  0.00           C  
HETATM   37  C35 UNL     1       5.191  -2.479  -2.710  1.00  0.00           C  
HETATM   38  C36 UNL     1       5.576  -0.522  -1.079  1.00  0.00           C  
HETATM   39  C37 UNL     1       5.020   0.163   0.160  1.00  0.00           C  
HETATM   40  C38 UNL     1       6.032   1.267   0.420  1.00  0.00           C  
HETATM   41  C39 UNL     1       6.708   1.336   1.555  1.00  0.00           C  
HETATM   42  C40 UNL     1       6.382   0.250   2.553  1.00  0.00           C  
HETATM   43  C41 UNL     1       7.778   2.326   1.842  1.00  0.00           C  
HETATM   44  C42 UNL     1       8.135   3.202   0.688  1.00  0.00           C  
HETATM   45  C43 UNL     1       8.718   2.505  -0.463  1.00  0.00           C  
HETATM   46  C44 UNL     1       9.931   2.877  -0.922  1.00  0.00           C  
HETATM   47  C45 UNL     1      10.616   3.992  -0.222  1.00  0.00           C  
HETATM   48  C46 UNL     1      10.515   2.200  -2.083  1.00  0.00           C  
HETATM   49  C47 UNL     1      11.826   1.506  -1.871  1.00  0.00           C  
HETATM   50  C48 UNL     1      11.815   0.456  -0.855  1.00  0.00           C  
HETATM   51  C49 UNL     1      12.717   0.506   0.144  1.00  0.00           C  
HETATM   52  C50 UNL     1      13.664   1.612   0.163  1.00  0.00           C  
HETATM   53  C51 UNL     1      12.695  -0.529   1.203  1.00  0.00           C  
HETATM   54  C52 UNL     1      13.950  -1.324   1.209  1.00  0.00           C  
HETATM   55  C53 UNL     1      15.171  -0.558   1.455  1.00  0.00           C  
HETATM   56  C54 UNL     1      16.167  -0.497   0.576  1.00  0.00           C  
HETATM   57  C55 UNL     1      16.054  -1.226  -0.709  1.00  0.00           C  
HETATM   58  C56 UNL     1      17.385   0.292   0.867  1.00  0.00           C  
HETATM   59  C57 UNL     1     -16.685   1.535   1.741  1.00  0.00           C  
HETATM   60  O3  UNL     1     -17.163   1.830   2.873  1.00  0.00           O  
HETATM   61  H1  UNL     1     -20.805   1.228   1.671  1.00  0.00           H  
HETATM   62  H2  UNL     1     -19.573   0.048   2.240  1.00  0.00           H  
HETATM   63  H3  UNL     1     -19.463   1.828   2.664  1.00  0.00           H  
HETATM   64  H4  UNL     1     -17.756   0.824  -1.400  1.00  0.00           H  
HETATM   65  H5  UNL     1     -13.663   1.048   0.305  1.00  0.00           H  
HETATM   66  H6  UNL     1     -14.591   2.721   3.114  1.00  0.00           H  
HETATM   67  H7  UNL     1     -14.681   1.016   3.608  1.00  0.00           H  
HETATM   68  H8  UNL     1     -12.532   2.126   1.620  1.00  0.00           H  
HETATM   69  H9  UNL     1     -13.264   0.279   4.856  1.00  0.00           H  
HETATM   70  H10 UNL     1     -13.661  -0.952   3.630  1.00  0.00           H  
HETATM   71  H11 UNL     1     -12.086  -0.983   4.469  1.00  0.00           H  
HETATM   72  H12 UNL     1     -10.156   0.391   3.512  1.00  0.00           H  
HETATM   73  H13 UNL     1     -10.670  -0.747   2.227  1.00  0.00           H  
HETATM   74  H14 UNL     1     -11.071   1.107   0.689  1.00  0.00           H  
HETATM   75  H15 UNL     1     -10.451   2.281   1.910  1.00  0.00           H  
HETATM   76  H16 UNL     1      -8.209   0.973   1.923  1.00  0.00           H  
HETATM   77  H17 UNL     1      -9.360   0.506  -2.154  1.00  0.00           H  
HETATM   78  H18 UNL     1     -10.450  -0.205  -0.919  1.00  0.00           H  
HETATM   79  H19 UNL     1     -10.395   1.614  -1.142  1.00  0.00           H  
HETATM   80  H20 UNL     1      -6.642   0.256   0.324  1.00  0.00           H  
HETATM   81  H21 UNL     1      -6.966   0.971  -1.348  1.00  0.00           H  
HETATM   82  H22 UNL     1      -7.761  -1.784  -0.302  1.00  0.00           H  
HETATM   83  H23 UNL     1      -8.230  -1.142  -1.887  1.00  0.00           H  
HETATM   84  H24 UNL     1      -5.340  -1.652  -0.819  1.00  0.00           H  
HETATM   85  H25 UNL     1      -7.449  -0.524  -3.640  1.00  0.00           H  
HETATM   86  H26 UNL     1      -7.876  -2.262  -3.531  1.00  0.00           H  
HETATM   87  H27 UNL     1      -6.754  -1.641  -4.811  1.00  0.00           H  
HETATM   88  H28 UNL     1      -4.282  -1.623  -4.266  1.00  0.00           H  
HETATM   89  H29 UNL     1      -4.896  -3.266  -3.954  1.00  0.00           H  
HETATM   90  H30 UNL     1      -2.698  -3.176  -3.159  1.00  0.00           H  
HETATM   91  H31 UNL     1      -3.830  -3.346  -1.783  1.00  0.00           H  
HETATM   92  H32 UNL     1      -2.687  -0.552  -2.393  1.00  0.00           H  
HETATM   93  H33 UNL     1      -2.437  -2.536   1.300  1.00  0.00           H  
HETATM   94  H34 UNL     1      -2.125  -3.574  -0.105  1.00  0.00           H  
HETATM   95  H35 UNL     1      -3.824  -3.054   0.238  1.00  0.00           H  
HETATM   96  H36 UNL     1      -1.857   0.479  -0.706  1.00  0.00           H  
HETATM   97  H37 UNL     1      -2.497   0.072   0.925  1.00  0.00           H  
HETATM   98  H38 UNL     1      -0.554  -1.337   1.444  1.00  0.00           H  
HETATM   99  H39 UNL     1      -0.049   0.282   0.889  1.00  0.00           H  
HETATM  100  H40 UNL     1       0.431  -0.599  -1.470  1.00  0.00           H  
HETATM  101  H41 UNL     1       1.590  -3.191   1.306  1.00  0.00           H  
HETATM  102  H42 UNL     1      -0.167  -3.283   1.215  1.00  0.00           H  
HETATM  103  H43 UNL     1       0.865  -4.403   0.246  1.00  0.00           H  
HETATM  104  H44 UNL     1       1.581  -2.097  -2.522  1.00  0.00           H  
HETATM  105  H45 UNL     1       1.008  -3.753  -2.196  1.00  0.00           H  
HETATM  106  H46 UNL     1       2.898  -3.930  -0.472  1.00  0.00           H  
HETATM  107  H47 UNL     1       3.522  -3.742  -2.171  1.00  0.00           H  
HETATM  108  H48 UNL     1       3.316  -1.514  -0.003  1.00  0.00           H  
HETATM  109  H49 UNL     1       5.528  -3.487  -2.435  1.00  0.00           H  
HETATM  110  H50 UNL     1       4.398  -2.461  -3.492  1.00  0.00           H  
HETATM  111  H51 UNL     1       6.076  -1.964  -3.185  1.00  0.00           H  
HETATM  112  H52 UNL     1       5.650   0.212  -1.925  1.00  0.00           H  
HETATM  113  H53 UNL     1       6.641  -0.852  -0.884  1.00  0.00           H  
HETATM  114  H54 UNL     1       4.916  -0.507   1.005  1.00  0.00           H  
HETATM  115  H55 UNL     1       4.073   0.679  -0.054  1.00  0.00           H  
HETATM  116  H56 UNL     1       6.145   2.011  -0.349  1.00  0.00           H  
HETATM  117  H57 UNL     1       6.950   0.485   3.473  1.00  0.00           H  
HETATM  118  H58 UNL     1       5.304   0.325   2.822  1.00  0.00           H  
HETATM  119  H59 UNL     1       6.570  -0.750   2.158  1.00  0.00           H  
HETATM  120  H60 UNL     1       7.348   3.002   2.629  1.00  0.00           H  
HETATM  121  H61 UNL     1       8.642   1.788   2.273  1.00  0.00           H  
HETATM  122  H62 UNL     1       8.735   4.072   1.019  1.00  0.00           H  
HETATM  123  H63 UNL     1       7.157   3.650   0.331  1.00  0.00           H  
HETATM  124  H64 UNL     1       8.237   1.698  -0.960  1.00  0.00           H  
HETATM  125  H65 UNL     1      11.596   4.222  -0.693  1.00  0.00           H  
HETATM  126  H66 UNL     1      10.004   4.940  -0.292  1.00  0.00           H  
HETATM  127  H67 UNL     1      10.802   3.728   0.837  1.00  0.00           H  
HETATM  128  H68 UNL     1      10.659   2.975  -2.895  1.00  0.00           H  
HETATM  129  H69 UNL     1       9.795   1.416  -2.452  1.00  0.00           H  
HETATM  130  H70 UNL     1      12.008   0.954  -2.858  1.00  0.00           H  
HETATM  131  H71 UNL     1      12.685   2.202  -1.832  1.00  0.00           H  
HETATM  132  H72 UNL     1      11.089  -0.350  -0.908  1.00  0.00           H  
HETATM  133  H73 UNL     1      14.304   1.654   1.093  1.00  0.00           H  
HETATM  134  H74 UNL     1      13.189   2.615   0.044  1.00  0.00           H  
HETATM  135  H75 UNL     1      14.370   1.506  -0.682  1.00  0.00           H  
HETATM  136  H76 UNL     1      12.479  -0.067   2.211  1.00  0.00           H  
HETATM  137  H77 UNL     1      11.809  -1.213   1.034  1.00  0.00           H  
HETATM  138  H78 UNL     1      13.846  -2.191   1.921  1.00  0.00           H  
HETATM  139  H79 UNL     1      14.103  -1.852   0.215  1.00  0.00           H  
HETATM  140  H80 UNL     1      15.287  -0.014   2.410  1.00  0.00           H  
HETATM  141  H81 UNL     1      15.925  -2.315  -0.499  1.00  0.00           H  
HETATM  142  H82 UNL     1      15.150  -0.912  -1.276  1.00  0.00           H  
HETATM  143  H83 UNL     1      16.956  -1.081  -1.347  1.00  0.00           H  
HETATM  144  H84 UNL     1      17.043   1.242   1.346  1.00  0.00           H  
HETATM  145  H85 UNL     1      17.949   0.537  -0.059  1.00  0.00           H  
HETATM  146  H86 UNL     1      18.009  -0.311   1.582  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3
CONECT    3    4    4   59
CONECT    4    5   64
CONECT    5    6    6    7
CONECT    7    8    8   65
CONECT    8    9   59
CONECT    9   10   66   67
CONECT   10   11   11   68
CONECT   11   12   13
CONECT   12   69   70   71
CONECT   13   14   72   73
CONECT   14   15   74   75
CONECT   15   16   16   76
CONECT   16   17   18
CONECT   17   77   78   79
CONECT   18   19   80   81
CONECT   19   20   82   83
CONECT   20   21   21   84
CONECT   21   22   23
CONECT   22   85   86   87
CONECT   23   24   88   89
CONECT   24   25   90   91
CONECT   25   26   26   92
CONECT   26   27   28
CONECT   27   93   94   95
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31   31  100
CONECT   31   32   33
CONECT   32  101  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35   36   36  108
CONECT   36   37   38
CONECT   37  109  110  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40   41   41  116
CONECT   41   42   43
CONECT   42  117  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46   46  124
CONECT   46   47   48
CONECT   47  125  126  127
CONECT   48   49  128  129
CONECT   49   50  130  131
CONECT   50   51   51  132
CONECT   51   52   53
CONECT   52  133  134  135
CONECT   53   54  136  137
CONECT   54   55  138  139
CONECT   55   56   56  140
CONECT   56   57   58
CONECT   57  141  142  143
CONECT   58  144  145  146
CONECT   59   60   60
END
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SMILES for HMDB0060248 (2-Decaprenyl-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)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
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INCHI for HMDB0060248 (2-Decaprenyl-6-methoxy-1,4-benzoquinone)

InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxycyclohexa-2,5-diene-1,4-dioneChEBI
Chemical FormulaC57H86O3
Average Molecular Weight819.2909
Monoisotopic Molecular Weight818.657696618
IUPAC Name2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxycyclohexa-2,5-diene-1,4-dione
Traditional Name2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CAS Registry NumberNot 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)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/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
InChI KeyPOYJNCVGTDCCPK-RDSVHMIISA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentPolyprenylbenzoquinones
Alternative Parents
Substituents
  • Polyterpenoid
  • Polyprenylbenzoquinone
  • Quinone
  • P-benzoquinone
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00022 g/LALOGPS
logP10.13ALOGPS
logP17.17ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity275.53 m³·mol⁻¹ChemAxon
Polarizability106.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+307.26830932474
DeepCCS[M-H]-305.37330932474
DeepCCS[M-2H]-339.14230932474
DeepCCS[M+Na]+313.21130932474
AllCCS[M+H]+293.332859911
AllCCS[M+H-H2O]+292.832859911
AllCCS[M+NH4]+293.832859911
AllCCS[M+Na]+293.932859911
AllCCS[M-H]-246.232859911
AllCCS[M+Na-2H]-249.132859911
AllCCS[M+HCOO]-252.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Decaprenyl-6-methoxy-1,4-benzoquinoneCOC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O6502.2Standard polar33892256
2-Decaprenyl-6-methoxy-1,4-benzoquinoneCOC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O5350.5Standard non polar33892256
2-Decaprenyl-6-methoxy-1,4-benzoquinoneCOC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O5676.1Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxy-1,4-benzoquinone 10V, Positive-QTOFsplash10-0gb9-1301121390-890c4de151d02e1e2c382017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxy-1,4-benzoquinone 20V, Positive-QTOFsplash10-0uxu-1756569320-077c7c1ca161bf5b51142017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxy-1,4-benzoquinone 40V, Positive-QTOFsplash10-0udi-3354449310-8fadc08297999a644ba92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxy-1,4-benzoquinone 10V, Negative-QTOFsplash10-014i-0000000090-b0c61590f1581a79b2da2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxy-1,4-benzoquinone 20V, Negative-QTOFsplash10-014i-0000000590-aa1555162cc9447e8d332017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxy-1,4-benzoquinone 40V, Negative-QTOFsplash10-0udi-2200000930-1afcce484029c3e1980e2017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25010761
PDB IDNot Available
ChEBI ID50773
Food Biomarker OntologyNot Available
VMH ID2DP6MOBQ
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.