NP-MRD: Showing NP-Card for 3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol (NP0225097)

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Record Information

Version

2.0

Created at

2022-09-06 03:43:10 UTC

Updated at

2022-09-06 03:43:11 UTC

NP-MRD ID

NP0225097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol

Description

3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol 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-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205432D          

 58 57  0  0  0  0            999 V2000
   23.9250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6875   12.1460    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
   21.4500   11.4315    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
   20.6250   12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   10.6065    0.0000 O   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
   17.4355   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645    9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309062205432D          

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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53 54  1  0  0  0  0
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 54 56  2  0  0  0  0
 56 57  1  4  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225097

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H96O8/c1-41(2)21-13-26-44(5,52)28-15-30-46(7,54)32-17-34-48(9,56)36-19-38-50(11,58)39-20-37-49(10,57)35-18-33-47(8,55)31-16-29-45(6,53)27-14-24-42(3)22-12-23-43(4)25-40-51/h21-22,25,51-58H,12-20,23-24,26-40H2,1-11H3

> <INCHI_KEY>
QUHFPDBHEKAJBA-UHFFFAOYSA-N

> <FORMULA>
C50H96O8

> <MOLECULAR_WEIGHT>
825.31

> <EXACT_MASS>
824.710520051

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
103.4954845893167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol

> <JCHEM_LOGP>
8.86702718033333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.302362233146667

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0610280445596032

> <JCHEM_POLAR_SURFACE_AREA>
161.84

> <JCHEM_REFRACTIVITY>
247.96660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol

> <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      44.660  21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.120  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.350  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.350  22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.810  22.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.040  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.500  22.879   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      38.500  19.799   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.546  19.442   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      35.214  17.902   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      33.110  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.800  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.260  17.544   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.260  14.464   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.306  14.107   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.974  12.567   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      23.870  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.560  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.020  12.209   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.020   9.129   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.066   8.772   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.734   7.232   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.630   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.320   5.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.780   6.875   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.780   3.795   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   58  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   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₉₆O₈

Average Mass

825.3100 Da

Monoisotopic Mass

824.71052 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C50H96O8/c1-41(2)21-13-26-44(5,52)28-15-30-46(7,54)32-17-34-48(9,56)36-19-38-50(11,58)39-20-37-49(10,57)35-18-33-47(8,55)31-16-29-45(6,53)27-14-24-42(3)22-12-23-43(4)25-40-51/h21-22,25,51-58H,12-20,23-24,26-40H2,1-11H3

InChI Key

QUHFPDBHEKAJBA-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

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
Polyprenol skeleton
Fatty alcohol
Fatty acyl
Tertiary alcohol
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

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

162814415

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-2,6,38-trien-1,11,15,19,23,27,31,35-octol (NP0225097)

MOL for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)

3D MOL for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)

3D SDF for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)

3D-SDF for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)

PDB for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)

3D PDB for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)

SMILES for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)

INCHI for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)

Structure for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)

3D Structure for NP0225097 (3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,38-trien-1,11,15,19,23,27,31,35-octol)