Np mrd loader

Showing NP-Card for Ubiquinone-40 (NP0004839)

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Record Information
Version1.0
Created at2020-12-09 02:15:04 UTC
Updated at2021-07-15 16:50:18 UTC
NP-MRD IDNP0004839
Secondary Accession NumbersNone
Natural Product Identification
Common NameUbiquinone-40
Provided ByNPAtlasNPAtlas Logo
DescriptionUbiquinone-8, also known as coenzyme Q8 or COQ8, 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). Thus, ubiquinone-8 is considered to be a quinone. Ubiquinone-8 exists in all living organisms, ranging from bacteria to humans. Ubiquinone-40 is found in Allochromatium vinosum, Chromatium and Hevea brasiliensis. It was first documented in 1964 (PMID: 14240125). Based on a literature review a significant number of articles have been published on ubiquinone-8 (PMID: 34369861) (PMID: 34343063) (PMID: 34319259) (PMID: 34296988).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004839 (Ubiquinone-40)


  Mrv1652307012117593D          

127127  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004839 (Ubiquinone-40)

     RDKit          3D

127127  0  0  0  0  0  0  0  0999 V2000
  -17.8622    1.5815    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5494    2.0503    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5184    1.1266    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5655    1.1861    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6595    2.1961    2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9939    3.4229    2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004839 (Ubiquinone-40)


  Mrv1652307012117593D          

127127  0  0  0  0            999 V2000
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   16.5051    1.8459   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    3.2538   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9409    1.4865   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004839

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+

> <INCHI_KEY>
ICFIZJQGJAJRSU-SGHXUWJISA-N

> <FORMULA>
C49H74O4

> <MOLECULAR_WEIGHT>
727.1095

> <EXACT_MASS>
726.558710856

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
93.26815003607437

> <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,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
13.836699740999999

> <ALOGPS_LOGS>
-6.49

> <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>
239.00000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone 8

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004839 (Ubiquinone-40)

     RDKit          3D

127127  0  0  0  0  0  0  0  0999 V2000
  -17.8622    1.5815    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5494    2.0503    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5184    1.1266    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5655    1.1861    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6595    2.1961    2.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9939    3.4229    2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4826    0.2141    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5975    0.2960    2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3766   -0.8525    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3493   -1.8711    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9760   -1.5836   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4032   -0.4846   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1171    0.7735   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -0.4816   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064    0.5039    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7455    0.4485   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3659    0.0093    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    0.4932   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    0.4359   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -0.2877   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -1.0110   -3.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -0.4691   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    0.1274   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2946   -1.1316   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -1.1593   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004839 (Ubiquinone-40)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -17.862   1.581   0.667  0.00  0.00           C+0
HETATM    2  O   UNK     0     -16.549   2.050   0.422  0.00  0.00           O+0
HETATM    3  C   UNK     0     -15.518   1.127   0.408  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.566   1.186   1.325  0.00  0.00           C+0
HETATM    5  O   UNK     0     -14.659   2.196   2.271  0.00  0.00           O+0
HETATM    6  C   UNK     0     -13.994   3.423   2.030  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.483   0.214   1.309  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.598   0.296   2.192  0.00  0.00           O+0
HETATM    9  C   UNK     0     -13.377  -0.853   0.316  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.349  -1.871   0.299  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.976  -1.584  -0.012  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.403  -0.485  -0.419  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.117   0.774  -0.657  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.924  -0.482  -0.677  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.206   0.504   0.214  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.745   0.449  -0.116  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.821   0.057   0.730  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.292  -0.352   2.099  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.366   0.009   0.390  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.188   0.493  -1.034  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.712   0.436  -1.395  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.377  -0.288  -2.443  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.458  -1.011  -3.231  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.986  -0.469  -2.864  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.064   0.127  -1.970  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.148  -0.495  -0.640  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.295  -1.132  -0.289  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.386  -1.159  -1.270  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.347  -1.752   1.042  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.409  -1.234   1.960  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.745  -1.477   1.378  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.652  -0.560   1.101  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.327   0.858   1.393  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.982  -0.921   0.504  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.053  -0.479   1.471  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.411  -0.793   1.006  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.384   0.076   0.802  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.140   1.509   1.048  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.764  -0.396   0.312  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.705   0.018   1.375  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.114  -0.269   1.309  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.762  -0.980   0.437  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.143  -1.660  -0.704  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.243  -1.141   0.606  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.935  -0.569  -0.594  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.601   0.880  -0.741  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.505   1.846  -0.713  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.123   3.254  -0.862  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.941   1.486  -0.526  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.357  -0.903  -0.617  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.360  -1.942  -1.680  0.00  0.00           C+0
HETATM   52  C   UNK     0     -15.435   0.073  -0.591  0.00  0.00           C+0
HETATM   53  O   UNK     0     -16.334   0.003  -1.472  0.00  0.00           O+0
HETATM   54  H   UNK     0     -17.921   1.092   1.655  0.00  0.00           H+0
HETATM   55  H   UNK     0     -18.064   0.757  -0.078  0.00  0.00           H+0
HETATM   56  H   UNK     0     -18.581   2.416   0.542  0.00  0.00           H+0
HETATM   57  H   UNK     0     -14.363   3.910   1.092  0.00  0.00           H+0
HETATM   58  H   UNK     0     -12.905   3.326   1.951  0.00  0.00           H+0
HETATM   59  H   UNK     0     -14.207   4.162   2.839  0.00  0.00           H+0
HETATM   60  H   UNK     0     -12.739  -2.788  -0.264  0.00  0.00           H+0
HETATM   61  H   UNK     0     -12.344  -2.302   1.375  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.270  -2.449   0.116  0.00  0.00           H+0
HETATM   63  H   UNK     0     -12.108   0.704  -1.099  0.00  0.00           H+0
HETATM   64  H   UNK     0     -11.157   1.456   0.215  0.00  0.00           H+0
HETATM   65  H   UNK     0     -10.513   1.302  -1.481  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.511  -1.495  -0.543  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.816  -0.200  -1.746  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.357   0.322   1.274  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.575   1.533  -0.027  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.466   0.759  -1.123  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.454  -0.895   2.574  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.605   0.541   2.648  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.115  -1.106   2.006  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.821   0.714   1.072  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.917  -0.976   0.558  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.567   1.511  -1.160  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.763  -0.188  -1.668  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.002   0.998  -0.814  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.896  -1.831  -2.652  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.973  -1.434  -4.128  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.194  -0.271  -3.616  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.879   0.074  -3.854  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.788  -1.568  -3.037  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.057   0.163  -2.455  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.182   1.229  -1.813  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.628  -0.493   0.076  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.049  -1.549  -2.270  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.781  -0.153  -1.431  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.154  -1.902  -0.954  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.536  -2.855   0.923  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.361  -1.695   1.553  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.340  -1.692   2.971  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.240  -0.140   2.138  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.027  -2.507   1.157  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.174   0.975   2.507  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.189   1.518   1.151  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.429   1.212   0.838  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.048  -0.399  -0.470  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.067  -1.997   0.317  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.903   0.570   1.742  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.869  -1.081   2.409  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.683  -1.844   0.796  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.204   1.877   0.539  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.960   2.118   0.590  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.137   1.785   2.121  0.00  0.00           H+0
HETATM  106  H   UNK     0      10.708  -1.443   0.054  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.890   0.268  -0.600  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.241  -0.320   2.360  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.561   1.160   1.476  0.00  0.00           H+0
HETATM  110  H   UNK     0      13.741   0.191   2.134  0.00  0.00           H+0
HETATM  111  H   UNK     0      13.975  -2.071  -1.367  0.00  0.00           H+0
HETATM  112  H   UNK     0      12.601  -2.591  -0.420  0.00  0.00           H+0
HETATM  113  H   UNK     0      12.562  -1.033  -1.381  0.00  0.00           H+0
HETATM  114  H   UNK     0      15.521  -2.220   0.641  0.00  0.00           H+0
HETATM  115  H   UNK     0      15.565  -0.611   1.494  0.00  0.00           H+0
HETATM  116  H   UNK     0      15.701  -1.118  -1.516  0.00  0.00           H+0
HETATM  117  H   UNK     0      17.031  -0.704  -0.409  0.00  0.00           H+0
HETATM  118  H   UNK     0      14.565   1.143  -0.877  0.00  0.00           H+0
HETATM  119  H   UNK     0      16.053   3.727   0.141  0.00  0.00           H+0
HETATM  120  H   UNK     0      15.131   3.378  -1.372  0.00  0.00           H+0
HETATM  121  H   UNK     0      16.838   3.830  -1.511  0.00  0.00           H+0
HETATM  122  H   UNK     0      18.006   0.888   0.414  0.00  0.00           H+0
HETATM  123  H   UNK     0      18.225   0.773  -1.349  0.00  0.00           H+0
HETATM  124  H   UNK     0      18.566   2.379  -0.540  0.00  0.00           H+0
HETATM  125  H   UNK     0     -14.918  -1.516  -2.567  0.00  0.00           H+0
HETATM  126  H   UNK     0     -13.340  -2.148  -2.085  0.00  0.00           H+0
HETATM  127  H   UNK     0     -14.915  -2.848  -1.406  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   57   58   59                                             
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   50                                                  
CONECT   10    9   11   60   61                                             
CONECT   11   10   12   62                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   63   64   65                                             
CONECT   14   12   15   66   67                                             
CONECT   15   14   16   68   69                                             
CONECT   16   15   17   70                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   71   72   73                                             
CONECT   19   17   20   74   75                                             
CONECT   20   19   21   76   77                                             
CONECT   21   20   22   78                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   79   80   81                                             
CONECT   24   22   25   82   83                                             
CONECT   25   24   26   84   85                                             
CONECT   26   25   27   86                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   87   88   89                                             
CONECT   29   27   30   90   91                                             
CONECT   30   29   31   92   93                                             
CONECT   31   30   32   94                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   95   96   97                                             
CONECT   34   32   35   98   99                                             
CONECT   35   34   36  100  101                                             
CONECT   36   35   37  102                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37  103  104  105                                             
CONECT   39   37   40  106  107                                             
CONECT   40   39   41  108  109                                             
CONECT   41   40   42  110                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  111  112  113                                             
CONECT   44   42   45  114  115                                             
CONECT   45   44   46  116  117                                             
CONECT   46   45   47  118                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  119  120  121                                             
CONECT   49   47  122  123  124                                             
CONECT   50    9   51   52                                                  
CONECT   51   50  125  126  127                                             
CONECT   52   50   53    3                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   48                                                            
CONECT  122   49                                                            
CONECT  123   49                                                            
CONECT  124   49                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   51                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  254    0
END
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3D PDB for NP0004839 (Ubiquinone-40)

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SMILES for NP0004839 (Ubiquinone-40)
[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])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C(C(=O)C(OC([H])([H])[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])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0004839 (Ubiquinone-40)
InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+
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View in JSmolView NMR Assignments
Synonyms
ValueSource
Coenzyme Q8ChEBI
Coenzyme-Q8ChEBI
COQ8ChEBI
Ubiquinone 8ChEBI
Ubiquinone(8)ChEBI
Ubiquinone 40HMDB
Ubiquinone Q8HMDB
Chemical FormulaC49H74O4
Average Mass727.1095 Da
Monoisotopic Mass726.55871 Da
IUPAC Name2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione
Traditional Nameubiquinone 8
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C(=O)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)CCC=C(C)C)=C(C)C1=O
InChI Identifier
InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+
InChI KeyICFIZJQGJAJRSU-SGHXUWJISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allochromatium vinosumLOTUS Database
ChromatiumNPAtlas
Hevea brasiliensisLOTUS Database
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).
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassQuinone and hydroquinone lipids  
Direct ParentUbiquinones  
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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.39ALOGPS
logP13.84ChemAxon
logS-6.5ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity239 m³·mol⁻¹ChemAxon
Polarizability93.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA017608  
HMDB IDHMDB0304524  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031235  
KNApSAcK IDNot Available
Chemspider ID4446659  
KEGG Compound IDC17569  
BioCyc IDUBIQUINONE-8  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283546  
PDB IDNot Available
ChEBI ID61683  
Good Scents IDNot Available
References
General References
  1. OSNITSKAYA LK, THRELFALL DR, GOODWIN TW: UBIQUINONE-40 AND VITAMIN K-2 (40) IN CHROMATIUM VINOSUM. Nature. 1964 Oct 3;204:80-1. doi: 10.1038/204080b0. [PubMed:14240125  ] 
  2. Liao H, Qu M, Hou X, Lin X, Li H, Duan CS, Tian Y: Nitrogeniibacter mangrovi gen. nov., sp. nov., a novel anaerobic and aerobic denitrifying betaproteobacterium and reclassification of Azoarcus pumilus as Aromatoleum pumilum comb. nov. Int J Syst Evol Microbiol. 2021 Aug;71(8). doi: 10.1099/ijsem.0.004946. [PubMed:34369861  ] 
  3. Huang RR, Ge XF, Chen XK, Yang SR, Zhen C, Wen ZQ, Li YN, Liu WZ: Steroidobacter gossypii sp. nov., isolated from cotton field soil. Int J Syst Evol Microbiol. 2021 Aug;71(8). doi: 10.1099/ijsem.0.004935. [PubMed:34343063  ] 
  4. Khan SA, Kim HM, Baek JH, Jung HS, Jeon CO: Ramlibacter terrae sp. nov. and Ramlibacter montanisoli sp. nov., isolated from soil. J Microbiol Biotechnol. 2021 Jul 21;31(9):1-8. doi: 10.4014/jmb.2105.05023. [PubMed:34319259  ] 
  5. Choi JW, Lee JY, Hyun DW, Lee JY, Kim PS, Han JE, Jeong YS, Lee SY, Sung H, Tak EJ, Kim HS, Bae JW: Chitinibacter bivalviorum sp. nov., isolated from the gut of the freshwater mussel Anodonta arcaeformis. Int J Syst Evol Microbiol. 2021 Jul;71(7). doi: 10.1099/ijsem.0.004909. [PubMed:34296988  ]