Np mrd loader

Showing NP-Card for 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol (NP0339689)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 23:03:59 UTC
Updated at2024-09-11 23:03:59 UTC
NP-MRD IDNP0339689
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol
Description2-Methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position. 2-Methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339689 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)


  Mrv1533005141512322D          

 60 60  0  0  0  0            999 V2000
   28.5788    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 41 49  2  0  0  0  0
 49 50  1  0  0  0  0
 38 51  1  0  0  0  0
 34 52  1  0  0  0  0
 30 53  1  0  0  0  0
 26 54  1  0  0  0  0
 22 55  1  0  0  0  0
 18 56  1  0  0  0  0
 14 57  1  0  0  0  0
 10 58  1  0  0  0  0
  6 59  1  0  0  0  0
  2 60  1  0  0  0  0
M  END
Download

3D MOL for NP0339689 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)

Download
3D SDF for NP0339689 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)

  Mrv1533005141512322D          

 60 60  0  0  0  0            999 V2000
   28.5788    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 41 49  2  0  0  0  0
 49 50  1  0  0  0  0
 38 51  1  0  0  0  0
 34 52  1  0  0  0  0
 30 53  1  0  0  0  0
 26 54  1  0  0  0  0
 22 55  1  0  0  0  0
 18 56  1  0  0  0  0
 14 57  1  0  0  0  0
 10 58  1  0  0  0  0
  6 59  1  0  0  0  0
  2 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(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)CCC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3

> <INCHI_KEY>
LIOKNOIJMJKVCG-UHFFFAOYSA-N

> <FORMULA>
C57H88O3

> <MOLECULAR_WEIGHT>
821.328

> <EXACT_MASS>
820.673346694

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
105.37904892859748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-6-methoxybenzene-1,4-diol

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
17.87443938133333

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.631312969719481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.732086351183144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905031037288307

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
274.9492

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(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-methoxybenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339689 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)
Download
PDB for NP0339689 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      53.347   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.013   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.680   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.346   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.012   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.679   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.345   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.011   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.678   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.344   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      41.344   2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      46.679   2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      52.013   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   59                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   58                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   57                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   56                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   55                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   54                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   53                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   41   50                                                  
CONECT   50   49                                                            
CONECT   51   38                                                            
CONECT   52   34                                                            
CONECT   53   30                                                            
CONECT   54   26                                                            
CONECT   55   22                                                            
CONECT   56   18                                                            
CONECT   57   14                                                            
CONECT   58   10                                                            
CONECT   59    6                                                            
CONECT   60    2                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

Download
3D PDB for NP0339689 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)
Download
SMILES for NP0339689 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)
COC1=CC(O)=CC(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)CCC=C(C)C)=C1O
Download
INCHI for NP0339689 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)
InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC57H88O3
Average Mass821.3280 Da
Monoisotopic Mass820.67335 Da
IUPAC Name2-(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-methoxybenzene-1,4-diol
Traditional Name2-(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-methoxybenzene-1,4-diol
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=CC(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)CCC=C(C)C)=C1O
InChI Identifier
InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3
InChI KeyLIOKNOIJMJKVCG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassQuinone and hydroquinone lipids  
Direct ParentPolyprenyl quinols  
Alternative Parents
Substituents
  • Polyterpenoid
    • 

  • 2-polyprenyl-6-methoxyphenol
    • 

  • Polyprenylbenzoquinol
    • 

  • Polyprenylphenol
    • 

  • Methoxyphenol
    • 

  • Anisole
    • 

  • Hydroquinone
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
  • a 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinol (CPD-9869  )
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
logP9.94ALOGPS
logP17.87ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)9.73ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity274.95 m³·mol⁻¹ChemAxon
Polarizability105.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030343  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75595962  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available