Showing metabocard for 2-Hexaprenyl-6-methoxy-1,4-benzoquinone (MMDBc0032935)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:27:58 UTC
Update Date2025-01-15 21:17:20 UTC
Metabolite IDMMDBc0032935
Metabolite Identification
Common Name2-Hexaprenyl-6-methoxy-1,4-benzoquinone
Description2-Hexaprenyl-6-methoxy-1,4-benzoquinone is involved in the ubiquinone biosynthesis pathway. 2-Hexaprenyl-6-methoxy-1,4-benzoquinone is created from 2-Hexaprenyl-6-methoxyphenol by ubiquinone biosynthesis monooxygenase Coq6 [EC:1.14.13.-]. 2-Hexaprenyl-6-methoxy-1,4-benzoquinone is then converted into 2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone by ubiquinone biosynthesis methyltransferase [EC:2.1.1.-].
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f3e1c13cbb0>


  Mrv1652311192105282D          

 94 94  0  0  0  0            999 V2000
   15.7184    3.3000    0.0000 H   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
   16.4328    2.0625    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
   17.5598    1.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7348    3.1895    0.0000 H   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
   15.6078    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    1.2375    0.0000 H   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
   14.6336    1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3741    1.3253    0.0000 H   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
   14.6597    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9192    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    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
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    1.3253    0.0000 H   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
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   11.0613    3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for #<Metabolite:0x00007f3e1c13cbb0>

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3D SDF for #<Metabolite:0x00007f3e1c13cbb0>

  Mrv1652311192105282D          

 94 94  0  0  0  0            999 V2000
   15.7184    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   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
    4.1763    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 H   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
    7.0342    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.2375    0.0000 H   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
    9.8921    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    1.2375    0.0000 H   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
   12.7499    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  4  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 67 73  1  0  0  0  0
 60 73  1  0  0  0  0
 73 74  2  0  0  0  0
 54 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
 45 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
 36 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  1  0  0  0  0
 27 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 87 90  1  0  0  0  0
 18 91  1  0  0  0  0
 91 92  1  0  0  0  0
 91 93  1  0  0  0  0
 91 94  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032935

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C1=C([H])C(=O)C([H])=C(OC([H])([H])[H])C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

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

> <INCHI_KEY>
SCPRZSDIZDIQOW-UHFFFAOYSA-N

> <FORMULA>
C37H54O3

> <MOLECULAR_WEIGHT>
546.836

> <EXACT_MASS>
546.407295599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.23243418263979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
10.527550993666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.941427837132697

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
180.31910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f3e1c13cbb0>
Download
PDB for #<Metabolite:0x00007f3e1c13cbb0>
HEADER    PROTEIN                                 19-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-NOV-21         0                                  
HETATM    1  H   UNK     0      29.341   6.160   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      32.778   3.286   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0      33.342   5.390   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0      31.238   5.954   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      29.135   2.310   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0      30.675   0.770   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0      32.215   2.310   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      27.316   2.474   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      28.698   2.474   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      27.365   5.996   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      25.982   5.996   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      24.006   6.160   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      21.981   2.474   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      23.364   2.474   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      22.030   5.996   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      20.648   5.996   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      18.672   6.160   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      16.647   2.474   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      18.029   2.474   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      16.695   5.996   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      15.313   5.996   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      13.337   6.160   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      11.312   2.474   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      12.694   2.474   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      11.361   5.996   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.978   5.996   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       8.002   6.160   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       5.977   2.474   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.360   2.474   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       6.026   5.996   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.644   5.996   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       2.667   6.160   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0       0.487   5.137   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.204   3.940   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0       1.334  -2.310   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0      -2.874  -2.310   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.206  -2.310   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   79  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0       7.796   2.310   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.876   2.310   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   84  H   UNK     0      13.130   2.310   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      14.670   0.770   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      16.210   2.310   0.000  0.00  0.00           H+0
HETATM   87  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   88  H   UNK     0      18.465   2.310   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      20.005   0.770   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      21.545   2.310   0.000  0.00  0.00           H+0
HETATM   91  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   92  H   UNK     0      23.800   2.310   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      25.340   0.770   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      26.880   2.310   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    3    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   91                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   87                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   83                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46   79                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55   75                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61   73                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   73                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69                                                            
CONECT   73   67   60   74                                                  
CONECT   74   73                                                            
CONECT   75   54   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75                                                            
CONECT   79   45   80   81   82                                             
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   79                                                            
CONECT   83   36   84   85   86                                             
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   83                                                            
CONECT   87   27   88   89   90                                             
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   87                                                            
CONECT   91   18   92   93   94                                             
CONECT   92   91                                                            
CONECT   93   91                                                            
CONECT   94   91                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  188    0
END

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3D PDB for #<Metabolite:0x00007f3e1c13cbb0>
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SMILES for #<Metabolite:0x00007f3e1c13cbb0>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C1=C([H])C(=O)C([H])=C(OC([H])([H])[H])C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for #<Metabolite:0x00007f3e1c13cbb0>
InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3
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SynonymsNot Available
Molecular FormulaC37H54O3
Average Mass546.836
Monoisotopic Mass546.407295599
IUPAC Name2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione
Traditional Name2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione
CAS Registry NumberNot Available
SMILES
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C1=C([H])C(=O)C([H])=C(OC([H])([H])[H])C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3
InChI KeySCPRZSDIZDIQOW-UHFFFAOYSA-N