NP-MRD: Showing NP-Card for 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (NP0280481)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 06:17:57 UTC

Updated at

2022-09-09 06:17:57 UTC

NP-MRD ID

NP0280481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Description

2-(3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione 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). 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is found in Dichotomopilus funicola. Based on a literature review very few articles have been published on 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092208172D          

 63 63  0  0  0  0            999 V2000
  -41.4393   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.7248   25.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -40.0104   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.2959   25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.2959   26.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -38.5814   27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.5814   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.8670   25.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -38.5814   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.8670   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.1525   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.4380   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.4380   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.7235   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0091   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.2946   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5801   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5801   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.8657   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.1512   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.4367   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7223   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7223   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.0078   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.2933   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.5788   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8644   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8644   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.1499   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4354   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7210   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0065   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0065   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2920   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5775   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8631   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1486   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1486   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.2959   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.2959   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.0104   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.7248   24.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
  9 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
  3 62  1  0  0  0  0
 62 63  2  0  0  0  0
M  END


  Mrv1652309092208172D          

 63 63  0  0  0  0            999 V2000
  -41.4393   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.7248   25.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -40.0104   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.2959   25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.2959   26.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -38.5814   27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.5814   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.8670   25.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -38.5814   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.8670   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.1525   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.4380   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.4380   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.7235   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0091   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.2946   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5801   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5801   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.8657   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.1512   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.4367   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7223   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7223   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.0078   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.2933   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.5788   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8644   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.8644   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.1499   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4354   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7210   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0065   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0065   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2920   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5775   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8631   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1486   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1486   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.2959   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.2959   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.0104   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.7248   24.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
  9 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
  3 62  1  0  0  0  0
 62 63  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0280481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCCC(C)C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h26,28,30,32,34,36,38,40,42,44H,15-25,27,29,31,33,35,37,39,41,43H2,1-14H3

> <INCHI_KEY>
FTYKMBHMBMJVFG-UHFFFAOYSA-N

> <FORMULA>
C59H92O4

> <MOLECULAR_WEIGHT>
865.381

> <EXACT_MASS>
864.699561442

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
113.49727604053551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_LOGP>
17.56170777233333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
285.75520000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -77.353  47.740   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -76.020  48.510   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -74.686  47.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -73.352  48.510   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -73.352  50.050   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -72.019  50.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -72.019  47.740   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -70.685  48.510   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -72.019  46.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -70.685  45.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -69.351  46.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -68.018  45.430   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -68.018  43.890   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -66.684  46.200   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -65.350  45.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -64.017  46.200   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -62.683  45.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -62.683  43.890   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -61.349  46.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -60.016  45.430   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -58.682  46.200   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -57.348  45.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -57.348  43.890   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -56.015  46.200   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -54.681  45.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -53.347  46.200   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -52.013  45.430   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -52.013  43.890   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -50.680  46.200   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -49.346  45.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -48.012  46.200   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -46.679  45.430   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -46.679  43.890   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -45.345  46.200   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -44.011  45.430   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -42.678  46.200   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -41.344  45.430   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -41.344  43.890   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -40.010  46.200   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -38.677  45.430   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -37.343  46.200   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -36.009  45.430   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -36.009  43.890   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -34.676  46.200   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -33.342  45.430   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -32.008  46.200   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -30.675  45.430   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -30.675  43.890   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -29.341  46.200   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -28.007  45.430   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -26.674  46.200   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -25.340  45.430   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -25.340  43.890   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -24.006  46.200   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -22.673  45.430   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -21.339  46.200   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -20.005  45.430   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -18.672  46.200   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -20.005  43.890   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -73.352  45.430   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -73.352  43.890   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -74.686  46.200   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -76.020  45.430   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   62                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   60                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60    9   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60    3   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₉₂O₄

Average Mass

865.3810 Da

Monoisotopic Mass

864.69956 Da

IUPAC Name

2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCCC(C)C)=C(C)C1=O

InChI Identifier

InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h26,28,30,32,34,36,38,40,42,44H,15-25,27,29,31,33,35,37,39,41,43H2,1-14H3

InChI Key

FTYKMBHMBMJVFG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dichotomopilus funicola	LOTUS Database	35616633

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	17.56	ChemAxon
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	32	ChemAxon
Refractivity	285.76 m³·mol⁻¹	ChemAxon
Polarizability	113.5 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

Not Available

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

162920047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (NP0280481)

MOL for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D MOL for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D SDF for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D-SDF for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

PDB for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D PDB for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

SMILES for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

INCHI for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

Structure for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)

3D Structure for NP0280481 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione)