NP-MRD: Showing NP-Card for 3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol (NP0227269)

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Record Information

Version

2.0

Created at

2022-09-06 06:32:24 UTC

Updated at

2022-09-06 06:32:24 UTC

NP-MRD ID

NP0227269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol

Description

3,7,11,15,19,23,27,31,35,39,43,47,51,55-Tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. Based on a literature review very few articles have been published on 3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062208322D          

 71 70  0  0  0  0            999 V2000
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   33.0000   18.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062208322D          

 71 70  0  0  0  0            999 V2000
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 57 59  2  0  0  0  0
 59 60  1  4  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  4  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 69 70  1  4  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227269

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

> <INCHI_IDENTIFIER>
InChI=1S/C70H114O/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-71/h29,31,33,35,37,39,41,43,45,47,49,51,53,55,71H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3

> <INCHI_KEY>
DLNRMPLOFNVUTQ-UHFFFAOYSA-N

> <FORMULA>
C70H114O

> <MOLECULAR_WEIGHT>
971.681

> <EXACT_MASS>
970.886968291

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
134.32393326162844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol

> <JCHEM_LOGP>
22.418954596

> <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>
336.81329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      62.370  36.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      61.600  34.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      62.370  33.342   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      60.060  34.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      59.290  33.342   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      57.750  33.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      56.980  32.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      57.750  30.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      55.440  32.008   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.670  30.675   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      53.130  30.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.360  29.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      53.130  28.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.820  29.341   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.050  28.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.510  28.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.740  26.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.510  25.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.200  26.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.430  25.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.120  24.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.890  22.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.810  22.673   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.270  20.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₀H₁₁₄O

Average Mass

971.6810 Da

Monoisotopic Mass

970.88697 Da

IUPAC Name

Not Available

Traditional Name

Not Available

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

InChI Identifier

InChI=1S/C70H114O/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-71/h29,31,33,35,37,39,41,43,45,47,49,51,53,55,71H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3

InChI Key

DLNRMPLOFNVUTQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

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

21232198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

189550

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol (NP0227269)

MOL for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)

3D MOL for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)

3D SDF for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)

3D-SDF for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)

PDB for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)

3D PDB for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)

SMILES for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)

INCHI for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)

Structure for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)

3D Structure for NP0227269 (3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-ol)