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Showing NP-Card for 2-decaprenyl-6-methoxyphenol (NP0021794)

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Record Information
Version1.0
Created at2021-01-06 07:03:33 UTC
Updated at2021-07-15 17:37:18 UTC
NP-MRD IDNP0021794
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-decaprenyl-6-methoxyphenol
Provided ByNPAtlasNPAtlas Logo
Description2-Decaprenyl-6-methoxyphenol belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. 2-Decaprenyl-6-methoxyphenol has been detected, but not quantified in, several different foods, such as mexican oreganos (Lippia graveolens), chinese broccolis (Brassica alboglabra), apricots (Prunus armeniaca), mexican groundcherries (Physalis philadelphica var. Immaculata), and red tea. This could make 2-decaprenyl-6-methoxyphenol a potential biomarker for the consumption of these foods. 2-Decaprenyl-6-methoxyphenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2-decaprenyl-6-methoxyphenol is found in Rhodospirillum rubrum. It was first documented in 1966 (PMID: 5980878). Based on a literature review a small amount of articles have been published on 2-Decaprenyl-6-methoxyphenol (PMID: 23455439) (PMID: 11413487) (PMID: 16902246) (PMID: 17374880).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021794 (2-decaprenyl-6-methoxyphenol)


  Mrv1652307042108013D          

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M  END
Download

3D MOL for NP0021794 (2-decaprenyl-6-methoxyphenol)

     RDKit          3D

147147  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0021794 (2-decaprenyl-6-methoxyphenol)


  Mrv1652307042108013D          

147147  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0021794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C([H])=C1OC([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+

> <INCHI_KEY>
FYLLWSGFAAQKHU-GBBROCKZSA-N

> <FORMULA>
C57H88O2

> <MOLECULAR_WEIGHT>
805.3074

> <EXACT_MASS>
804.67843206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.86161608924898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
18.178004702999996

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7884599250942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153646445838

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
272.9683

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-decaprenyl-6-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021794 (2-decaprenyl-6-methoxyphenol)

     RDKit          3D

147147  0  0  0  0  0  0  0  0999 V2000
   14.8868    1.0244   -4.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1757    1.0185   -2.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9335   -0.9929   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4536   -1.9963   -1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7453   -1.9951   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9022    0.0363    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4420    0.7684    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9957    2.0043    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1714    2.7839    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7527    1.9895    3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9349   -0.3425    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1232    0.4586    2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1920   -1.0980    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0362    1.1479    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 29 30  2  0
 30 31  1  0
 30 32  1  0
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 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
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 42 43  1  0
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 45 46  1  0
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 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
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 59147  1  0
M  END
Download

PDB for NP0021794 (2-decaprenyl-6-methoxyphenol)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      14.887   1.024  -4.302  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.176   1.018  -2.928  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.700   0.010  -2.115  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.934  -0.993  -2.680  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.454  -1.996  -1.896  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.745  -1.995  -0.527  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.503  -1.007   0.044  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.802  -0.978   1.494  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.902   0.036   2.110  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.074  -0.320   3.120  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.119  -1.717   3.558  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.194   0.702   3.693  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.719   0.405   3.620  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.190   0.175   2.282  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.474  -0.916   2.068  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.221  -1.877   3.173  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.914  -1.248   0.724  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.371  -1.269   0.791  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.883   0.057   1.185  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.123   0.333   2.210  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.674  -0.747   3.092  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.767   1.744   2.490  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.339   2.103   2.486  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.585   1.883   1.249  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.442   1.235   1.150  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.830   0.665   2.370  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.688   1.041  -0.143  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.342   1.730   0.016  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.475   1.594  -1.223  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.749   2.675  -1.918  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.205   3.989  -1.402  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.555   2.718  -3.113  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.222   1.487  -3.613  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.227   1.014  -2.654  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.409  -0.227  -2.271  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.571  -1.316  -2.806  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.533  -0.517  -1.241  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.533  -1.414  -1.863  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.732  -1.800  -1.141  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.165  -1.416   0.029  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.471  -0.452   0.900  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.464  -1.952   0.549  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.207  -2.853  -0.317  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.777  -2.532  -1.582  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.976  -1.386  -2.155  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.632  -0.069  -1.573  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.578  -1.387  -3.543  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.882  -0.667  -3.630  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.961  -1.197  -2.794  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.585  -0.439  -1.909  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.216   0.988  -1.727  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.699  -1.012  -1.122  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.531  -1.067   0.349  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.321   0.187   1.061  0.00  0.00           C+0
HETATM   55  C   UNK     0     -15.211   0.663   1.944  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.009   1.932   2.674  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.442  -0.127   2.170  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.987   0.006  -0.754  0.00  0.00           C+0
HETATM   59  O   UNK     0      15.759   1.046  -0.278  0.00  0.00           O+0
HETATM   60  H   UNK     0      13.851   1.352  -4.454  0.00  0.00           H+0
HETATM   61  H   UNK     0      15.570   1.798  -4.765  0.00  0.00           H+0
HETATM   62  H   UNK     0      15.086   0.027  -4.780  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.698  -1.008  -3.735  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.854  -2.777  -2.328  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.349  -2.810   0.081  0.00  0.00           H+0
HETATM   66  H   UNK     0      15.880  -0.675   1.619  0.00  0.00           H+0
HETATM   67  H   UNK     0      14.716  -1.958   1.971  0.00  0.00           H+0
HETATM   68  H   UNK     0      13.904   1.062   1.755  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.860  -2.401   2.711  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.359  -1.863   4.340  0.00  0.00           H+0
HETATM   71  H   UNK     0      14.120  -1.979   3.999  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.493   0.808   4.781  0.00  0.00           H+0
HETATM   73  H   UNK     0      12.345   1.684   3.187  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.221   1.351   4.003  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.411  -0.362   4.367  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.360   0.856   1.478  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.726  -1.457   4.044  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.582  -2.690   2.781  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.201  -2.353   3.405  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.196  -2.276   0.421  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.219  -0.560  -0.065  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.038  -1.488  -0.240  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.031  -2.077   1.440  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.200   0.897   0.539  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.318  -1.597   2.468  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.766  -0.378   3.649  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.373  -1.067   3.863  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.193   2.019   3.509  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.343   2.430   1.795  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.233   3.209   2.719  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.763   1.613   3.328  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.001   2.292   0.306  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.927   0.050   2.139  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.508   1.487   3.039  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.531  -0.035   2.874  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.549  -0.031  -0.301  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.257   1.468  -0.980  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.179   1.198   0.851  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.477   2.761   0.352  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.819   0.626  -1.536  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.888   3.931  -1.222  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.424   4.773  -2.135  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.698   4.210  -0.451  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.317   3.574  -3.019  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.935   3.109  -3.998  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.483   0.694  -3.881  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.782   1.692  -4.576  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.893   1.772  -2.209  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.220  -1.138  -3.833  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.117  -2.296  -2.760  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.697  -1.463  -2.119  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.892   0.430  -0.854  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.955  -1.101  -0.471  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.016  -2.392  -2.193  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.822  -1.011  -2.916  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.366  -2.567  -1.712  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.629   0.616   0.620  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.448  -0.741   1.127  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.979  -0.507   1.924  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.117  -2.514   1.508  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.022  -1.113   0.987  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.019  -3.356   0.348  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.516  -3.787  -0.438  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.116  -3.422  -2.191  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.214   0.710  -2.189  0.00  0.00           H+0
HETATM  126  H   UNK     0     -10.036   0.111  -0.565  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.593   0.255  -1.714  0.00  0.00           H+0
HETATM  128  H   UNK     0     -10.738  -2.416  -3.918  0.00  0.00           H+0
HETATM  129  H   UNK     0      -9.881  -0.913  -4.265  0.00  0.00           H+0
HETATM  130  H   UNK     0     -12.230  -0.820  -4.709  0.00  0.00           H+0
HETATM  131  H   UNK     0     -11.723   0.396  -3.468  0.00  0.00           H+0
HETATM  132  H   UNK     0     -13.284  -2.259  -2.882  0.00  0.00           H+0
HETATM  133  H   UNK     0     -14.051   1.513  -1.197  0.00  0.00           H+0
HETATM  134  H   UNK     0     -13.155   1.514  -2.730  0.00  0.00           H+0
HETATM  135  H   UNK     0     -12.298   1.144  -1.130  0.00  0.00           H+0
HETATM  136  H   UNK     0     -14.927  -2.036  -1.550  0.00  0.00           H+0
HETATM  137  H   UNK     0     -15.635  -0.422  -1.399  0.00  0.00           H+0
HETATM  138  H   UNK     0     -15.422  -1.619   0.761  0.00  0.00           H+0
HETATM  139  H   UNK     0     -13.636  -1.725   0.597  0.00  0.00           H+0
HETATM  140  H   UNK     0     -13.442   0.768   0.920  0.00  0.00           H+0
HETATM  141  H   UNK     0     -13.996   2.004   3.096  0.00  0.00           H+0
HETATM  142  H   UNK     0     -15.171   2.784   1.964  0.00  0.00           H+0
HETATM  143  H   UNK     0     -15.753   1.990   3.508  0.00  0.00           H+0
HETATM  144  H   UNK     0     -16.935  -0.343   1.187  0.00  0.00           H+0
HETATM  145  H   UNK     0     -17.123   0.459   2.821  0.00  0.00           H+0
HETATM  146  H   UNK     0     -16.192  -1.098   2.627  0.00  0.00           H+0
HETATM  147  H   UNK     0      16.036   1.148   0.688  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5   63                                                  
CONECT    5    4    6   64                                                  
CONECT    6    5    7   65                                                  
CONECT    7    6    8   58                                                  
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   69   70   71                                             
CONECT   12   10   13   72   73                                             
CONECT   13   12   14   74   75                                             
CONECT   14   13   15   76                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   77   78   79                                             
CONECT   17   15   18   80   81                                             
CONECT   18   17   19   82   83                                             
CONECT   19   18   20   84                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   85   86   87                                             
CONECT   22   20   23   88   89                                             
CONECT   23   22   24   90   91                                             
CONECT   24   23   25   92                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   93   94   95                                             
CONECT   27   25   28   96   97                                             
CONECT   28   27   29   98   99                                             
CONECT   29   28   30  100                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30  101  102  103                                             
CONECT   32   30   33  104  105                                             
CONECT   33   32   34  106  107                                             
CONECT   34   33   35  108                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35  109  110  111                                             
CONECT   37   35   38  112  113                                             
CONECT   38   37   39  114  115                                             
CONECT   39   38   40  116                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  117  118  119                                             
CONECT   42   40   43  120  121                                             
CONECT   43   42   44  122  123                                             
CONECT   44   43   45  124                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  125  126  127                                             
CONECT   47   45   48  128  129                                             
CONECT   48   47   49  130  131                                             
CONECT   49   48   50  132                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  133  134  135                                             
CONECT   52   50   53  136  137                                             
CONECT   53   52   54  138  139                                             
CONECT   54   53   55  140                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55  141  142  143                                             
CONECT   57   55  144  145  146                                             
CONECT   58    7   59    3                                                  
CONECT   59   58  147                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   31                                                            
CONECT  102   31                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   32                                                            
CONECT  106   33                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   41                                                            
CONECT  118   41                                                            
CONECT  119   41                                                            
CONECT  120   42                                                            
CONECT  121   42                                                            
CONECT  122   43                                                            
CONECT  123   43                                                            
CONECT  124   44                                                            
CONECT  125   46                                                            
CONECT  126   46                                                            
CONECT  127   46                                                            
CONECT  128   47                                                            
CONECT  129   47                                                            
CONECT  130   48                                                            
CONECT  131   48                                                            
CONECT  132   49                                                            
CONECT  133   51                                                            
CONECT  134   51                                                            
CONECT  135   51                                                            
CONECT  136   52                                                            
CONECT  137   52                                                            
CONECT  138   53                                                            
CONECT  139   53                                                            
CONECT  140   54                                                            
CONECT  141   56                                                            
CONECT  142   56                                                            
CONECT  143   56                                                            
CONECT  144   57                                                            
CONECT  145   57                                                            
CONECT  146   57                                                            
CONECT  147   59                                                            
MASTER        0    0    0    0    0    0    0    0  147    0  294    0
END
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3D PDB for NP0021794 (2-decaprenyl-6-methoxyphenol)

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SMILES for NP0021794 (2-decaprenyl-6-methoxyphenol)
[H]OC1=C(C([H])=C([H])C([H])=C1OC([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0021794 (2-decaprenyl-6-methoxyphenol)
InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-Methoxy-6-(all-trans-decaprenyl)phenolChEBI
Chemical FormulaC57H88O2
Average Mass805.3074 Da
Monoisotopic Mass804.67843 Da
IUPAC Name2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxyphenol
Traditional Name2-decaprenyl-6-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O
InChI Identifier
InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+
InChI KeyFYLLWSGFAAQKHU-GBBROCKZSA-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
Rhodospirillum rubrumNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenylphenols
Direct ParentPolyprenylphenols
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP10.16ALOGPS
logP18.18ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity272.97 m³·mol⁻¹ChemAxon
Polarizability103.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA012936  
HMDB IDHMDB0060250  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030342  
KNApSAcK IDNot Available
Chemspider ID21865805  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25010760  
PDB IDNot Available
ChEBI ID50774  
Good Scents IDNot Available
References
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439  ] 
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487  ] 
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246  ] 
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880  ] 
  5. Olsen RK, Daves GD Jr, Moore HW, Folkers K, Parson WW, Rudney H: 2-multiprenylphenols and 2-decaprenyl-6-methoxyphenol, biosynthetic precursors of ubiquinones. J Am Chem Soc. 1966 Dec 20;88(24):5919-23. doi: 10.1021/ja00976a036. [PubMed:5980878  ]