NP-MRD: Showing NP-Card for Ubiquinone 9 (NP0048043)

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Record Information

Version

2.0

Created at

2022-03-17 20:50:10 UTC

Updated at

2022-03-17 20:50:10 UTC

NP-MRD ID

NP0048043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ubiquinone 9

Description

Ubiquinone 9 belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Ubiquinone 9 is found in Arabidopsis thaliana and Laetiporus sulphureus . Ubiquinone 9 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920242D          

 66 66  0  0  0  0            999 V2000
    8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    1.4289   -1.6500    0.0000 C   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
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    9.2881   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    1.2375    0.0000 C   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
    0.0000    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
    0.0000    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    1.2375    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
   10.0026   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 21  1  0  0  0  0
 39 38  1  0  0  0  0
 40  1  1  0  0  0  0
 40  2  1  0  0  0  0
 40 22  2  0  0  0  0
 41  3  1  0  0  0  0
 41 23  1  0  0  0  0
 41 24  2  0  0  0  0
 42  4  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  2  0  0  0  0
 43  5  1  0  0  0  0
 43 27  1  0  0  0  0
 43 28  2  0  0  0  0
 44  6  1  0  0  0  0
 44 29  1  0  0  0  0
 44 30  2  0  0  0  0
 45  7  1  0  0  0  0
 45 31  1  0  0  0  0
 45 32  2  0  0  0  0
 46  8  1  0  0  0  0
 46 33  1  0  0  0  0
 46 34  2  0  0  0  0
 47  9  1  0  0  0  0
 47 35  1  0  0  0  0
 47 36  2  0  0  0  0
 48 10  1  0  0  0  0
 48 37  1  0  0  0  0
 48 38  2  0  0  0  0
 49 11  1  0  0  0  0
 50 39  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 51  2  0  0  0  0
 56 52  2  0  0  0  0
 57 12  1  0  0  0  0
 57 53  1  0  0  0  0
 58 13  1  0  0  0  0
 58 54  1  0  0  0  0
 59 24  1  0  0  0  0
 60 26  1  0  0  0  0
 61 28  1  0  0  0  0
 62 30  1  0  0  0  0
 63 32  1  0  0  0  0
 64 34  1  0  0  0  0
 65 36  1  0  0  0  0
 66 38  1  0  0  0  0
M  END


  Mrv1652305221920242D          

 66 66  0  0  0  0            999 V2000
    8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    1.4289   -1.6500    0.0000 C   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
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    9.2881   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    1.2375    0.0000 C   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
    0.0000    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
    0.0000    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    1.2375    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
   10.0026   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 21  1  0  0  0  0
 39 38  1  0  0  0  0
 40  1  1  0  0  0  0
 40  2  1  0  0  0  0
 40 22  2  0  0  0  0
 41  3  1  0  0  0  0
 41 23  1  0  0  0  0
 41 24  2  0  0  0  0
 42  4  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  2  0  0  0  0
 43  5  1  0  0  0  0
 43 27  1  0  0  0  0
 43 28  2  0  0  0  0
 44  6  1  0  0  0  0
 44 29  1  0  0  0  0
 44 30  2  0  0  0  0
 45  7  1  0  0  0  0
 45 31  1  0  0  0  0
 45 32  2  0  0  0  0
 46  8  1  0  0  0  0
 46 33  1  0  0  0  0
 46 34  2  0  0  0  0
 47  9  1  0  0  0  0
 47 35  1  0  0  0  0
 47 36  2  0  0  0  0
 48 10  1  0  0  0  0
 48 37  1  0  0  0  0
 48 38  2  0  0  0  0
 49 11  1  0  0  0  0
 50 39  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 51  2  0  0  0  0
 56 52  2  0  0  0  0
 57 12  1  0  0  0  0
 57 53  1  0  0  0  0
 58 13  1  0  0  0  0
 58 54  1  0  0  0  0
 59 24  1  0  0  0  0
 60 26  1  0  0  0  0
 61 28  1  0  0  0  0
 62 30  1  0  0  0  0
 63 32  1  0  0  0  0
 64 34  1  0  0  0  0
 65 36  1  0  0  0  0
 66 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CCC(C)=C([H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(OC)=C(OC)C1=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26-,43-28-,44-30+,45-32+,46-34+,47-36+,48-38+

> <INCHI_KEY>
UUGXJSBPSRROMU-ZVXXWRBPSA-N

> <FORMULA>
C54H82O4

> <MOLECULAR_WEIGHT>
795.2265

> <EXACT_MASS>
794.621311112

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.86506341556476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.73

> <JCHEM_LOGP>
15.496414016000001

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
262.8026

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      16.004  32.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  32.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006  23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  29.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338  31.570   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005  26.950   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   59  H   UNK     0      18.672  24.640   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      24.006  20.020   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      17.338  17.710   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      16.004  16.940   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.003  17.710   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.336  13.090   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.668   8.470   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.001   3.850   0.000  0.00  0.00           H+0
CONECT    1   40                                                            
CONECT    2   40                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   45                                                            
CONECT    8   46                                                            
CONECT    9   47                                                            
CONECT   10   48                                                            
CONECT   11   49                                                            
CONECT   12   57                                                            
CONECT   13   58                                                            
CONECT   14   22   23                                                       
CONECT   15   24   25                                                       
CONECT   16   26   27                                                       
CONECT   17   28   29                                                       
CONECT   18   30   31                                                       
CONECT   19   32   33                                                       
CONECT   20   34   35                                                       
CONECT   21   36   37                                                       
CONECT   22   14   40                                                       
CONECT   23   14   41                                                       
CONECT   24   15   41   59                                                  
CONECT   25   15   42                                                       
CONECT   26   16   42   60                                                  
CONECT   27   16   43                                                       
CONECT   28   17   43   61                                                  
CONECT   29   17   44                                                       
CONECT   30   18   44   62                                                  
CONECT   31   18   45                                                       
CONECT   32   19   45   63                                                  
CONECT   33   19   46                                                       
CONECT   34   20   46   64                                                  
CONECT   35   20   47                                                       
CONECT   36   21   47   65                                                  
CONECT   37   21   48                                                       
CONECT   38   39   48   66                                                  
CONECT   39   38   50                                                       
CONECT   40    1    2   22                                                  
CONECT   41    3   23   24                                                  
CONECT   42    4   25   26                                                  
CONECT   43    5   27   28                                                  
CONECT   44    6   29   30                                                  
CONECT   45    7   31   32                                                  
CONECT   46    8   33   34                                                  
CONECT   47    9   35   36                                                  
CONECT   48   10   37   38                                                  
CONECT   49   11   50   51                                                  
CONECT   50   39   49   52                                                  
CONECT   51   49   53   55                                                  
CONECT   52   50   54   56                                                  
CONECT   53   51   54   57                                                  
CONECT   54   52   53   58                                                  
CONECT   55   51                                                            
CONECT   56   52                                                            
CONECT   57   12   53                                                       
CONECT   58   13   54                                                       
CONECT   59   24                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   32                                                            
CONECT   64   34                                                            
CONECT   65   36                                                            
CONECT   66   38                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₂O₄

Average Mass

795.2265 Da

Monoisotopic Mass

794.62131 Da

IUPAC Name

2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

303-97-9

SMILES

[H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CCC(C)=C([H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(OC)=C(OC)C1=O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26-,43-28-,44-30+,45-32+,46-34+,47-36+,48-38+

InChI Key

UUGXJSBPSRROMU-ZVXXWRBPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	Plant	KNApSAcK
Carthamus tinctorius	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Laetiporus sulphureus	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	9.73	ALOGPS
logP	15.5	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	262.8 m³·mol⁻¹	ChemAxon
Polarizability	99.87 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013229

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ubiquinone 9 (NP0048043)

MOL for NP0048043 (Ubiquinone 9)

3D MOL for NP0048043 (Ubiquinone 9)

3D SDF for NP0048043 (Ubiquinone 9)

3D-SDF for NP0048043 (Ubiquinone 9)

PDB for NP0048043 (Ubiquinone 9)

3D PDB for NP0048043 (Ubiquinone 9)

SMILES for NP0048043 (Ubiquinone 9)

INCHI for NP0048043 (Ubiquinone 9)

Structure for NP0048043 (Ubiquinone 9)

3D Structure for NP0048043 (Ubiquinone 9)