NP-MRD: Showing NP-Card for 3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol (NP0252591)

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Record Information

Version

2.0

Created at

2022-09-07 16:09:13 UTC

Updated at

2022-09-07 16:09:13 UTC

NP-MRD ID

NP0252591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol

Description

DTXSID40702152 belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. 3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol is found in Arachis hypogaea, Cinnamomum subavenium, Litsea acutivena, Lotus corniculatus and Tarenaya spinosa. DTXSID40702152 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121502222D          

 51 50  0  0  0  0            999 V2000
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   12.1460    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
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 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 34 43  1  0  0  0  0
 30 44  1  0  0  0  0
 26 45  1  0  0  0  0
 22 46  1  0  0  0  0
 18 47  1  0  0  0  0
 14 48  1  0  0  0  0
 10 49  1  0  0  0  0
  6 50  1  0  0  0  0
  2 51  1  0  0  0  0
M  END

     RDKit          3D

133132  0  0  0  0  0  0  0  0999 V2000
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   15.5448    0.5770   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8661    1.1755   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024    0.5060    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1138    0.4369    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3 55  1  0
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 40115  1  0
 40116  1  0
 41117  1  0
 41118  1  0
 43119  1  0
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 48128  1  0
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 49130  1  0
 50131  1  0
 50132  1  0
 51133  1  0
M  END


  Mrv0541 04121502222D          

 51 50  0  0  0  0            999 V2000
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   12.1460    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
 38 42  1  0  0  0  0
 34 43  1  0  0  0  0
 30 44  1  0  0  0  0
 26 45  1  0  0  0  0
 22 46  1  0  0  0  0
 18 47  1  0  0  0  0
 14 48  1  0  0  0  0
 10 49  1  0  0  0  0
  6 50  1  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3

> <INCHI_KEY>
RORDEOUGMCQERP-UHFFFAOYSA-N

> <FORMULA>
C50H82O

> <MOLECULAR_WEIGHT>
699.205

> <EXACT_MASS>
698.63656726

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
92.45048156413368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.69

> <JCHEM_LOGP>
15.780097495999996

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
241.60290000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.120  24.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      40.810  22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      39.270  20.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      43.890  22.673   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   47                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   45                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   38                                                            
CONECT   43   34                                                            
CONECT   44   30                                                            
CONECT   45   26                                                            
CONECT   46   22                                                            
CONECT   47   18                                                            
CONECT   48   14                                                            
CONECT   49   10                                                            
CONECT   50    6                                                            
CONECT   51    2                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₈₂O

Average Mass

699.2050 Da

Monoisotopic Mass

698.63657 Da

IUPAC Name

3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol

Traditional Name

3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO

InChI Identifier

InChI=1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3

InChI Key

RORDEOUGMCQERP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arachis hypogaea	LOTUS Database	35616633
Cinnamomum subavenium	LOTUS Database	35616633
Litsea acutivena	LOTUS Database	35616633
Lotus corniculatus	LOTUS Database	35616633
Tarenaya spinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenols

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol
Polyprenol skeleton
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.69	ALOGPS
logP	15.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	241.6 m³·mol⁻¹	ChemAxon
Polarizability	92.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53439771

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol (NP0252591)

MOL for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)

3D MOL for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)

3D SDF for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)

3D-SDF for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)

PDB for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)

3D PDB for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)

SMILES for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)

INCHI for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)

Structure for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)

3D Structure for NP0252591 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol)