NP-MRD: Showing NP-Card for 2-Hexaprenyl-6-methoxyphenol (NP0087645)

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Record Information

Version

2.0

Created at

2022-05-11 16:55:40 UTC

Updated at

2022-05-11 16:55:40 UTC

NP-MRD ID

NP0087645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Hexaprenyl-6-methoxyphenol

Description

2-Hexaprenyl-6-methoxyphenol belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-Polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group. Thus, 2-hexaprenyl-6-methoxyphenol is considered to be a quinone lipid molecule. A monomethoxybenzene that is 6-methoxyphenol substituted by a (all-trans)-hexaprenyl group at position 2. 2-Hexaprenyl-6-methoxyphenol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Hexaprenyl-6-methoxyphenol exists in all eukaryotes, ranging from yeast to humans. In humans, 2-hexaprenyl-6-methoxyphenol is involved in ubiquinone biosynthesis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220522D          

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M  END

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M  END


  Mrv0541 02231220522D          

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   17.5380   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6800   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8250   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5395   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8235   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9655   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2540   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9685   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5395   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6829   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3974   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6829   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1120   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3974   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1120   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5409   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 34  1  0  0  0  0
  2 39  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+

> <INCHI_KEY>
WVPRAWNIVDFQBO-DUBIXASGSA-N

> <FORMULA>
C37H56O2

> <MOLECULAR_WEIGHT>
532.8393

> <EXACT_MASS>
532.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.46867216432571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
11.539147603000002

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7884599250942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153646445838

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
177.75789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexaprenyl-6-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      47.408  -6.424   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      50.076  -7.965   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      30.070  -8.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.405  -8.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.736  -7.965   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.071  -7.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.404  -7.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.735  -8.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.069  -7.965   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.739  -7.965   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.402  -7.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.738  -8.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.403  -8.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.406  -7.965   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.740  -8.735   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.073  -8.735   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.734  -7.965   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.068  -8.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.400  -8.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.074  -7.965   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.404  -6.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.069  -6.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.739  -6.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.067  -7.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.407  -8.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.741  -7.965   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.734  -6.424   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.074  -6.424   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.075  -8.735   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.733  -8.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.399  -7.965   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.408  -7.965   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.075 -10.275   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.742  -8.735   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      47.408 -11.045   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.066  -8.735   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.399  -6.424   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.742 -10.275   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      51.410  -8.735   0.000  0.00  0.00           C+0
CONECT    1   32                                                            
CONECT    2   34   39                                                       
CONECT    3    5    7                                                       
CONECT    4    6   10                                                       
CONECT    5    3   13                                                       
CONECT    6    4   12                                                       
CONECT    7    3   12   21                                                  
CONECT    8    9   11                                                       
CONECT    9    8   13   22                                                  
CONECT   10    4   16   23                                                  
CONECT   11    8   18                                                       
CONECT   12    6    7                                                       
CONECT   13    5    9                                                       
CONECT   14   15   16                                                       
CONECT   15   14   20                                                       
CONECT   16   10   14                                                       
CONECT   17   18   19   27                                                  
CONECT   18   11   17                                                       
CONECT   19   17   24                                                       
CONECT   20   15   25   28                                                  
CONECT   21    7                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   19   30                                                       
CONECT   25   20   26                                                       
CONECT   26   25   29                                                       
CONECT   27   17                                                            
CONECT   28   20                                                            
CONECT   29   26   32   33                                                  
CONECT   30   24   31                                                       
CONECT   31   30   36   37                                                  
CONECT   32    1   29   34                                                  
CONECT   33   29   35                                                       
CONECT   34    2   32   38                                                  
CONECT   35   33   38                                                       
CONECT   36   31                                                            
CONECT   37   31                                                            
CONECT   38   34   35                                                       
CONECT   39    2                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

View in JSmol

Synonyms

Value	Source
2-Methoxy-6-(all-trans-hexaprenyl)phenol	ChEBI

Chemical Formula

C₃₇H₅₆O₂

Average Mass

532.8393 Da

Monoisotopic Mass

532.42803 Da

IUPAC Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol

Traditional Name

2-hexaprenyl-6-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O

InChI Identifier

InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+

InChI Key

WVPRAWNIVDFQBO-DUBIXASGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-Polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

2-polyprenyl-6-methoxyphenols

Alternative Parents

Substituents

2-polyprenyl-6-methoxyphenol
Sesterterpenoid
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:1109 )
monomethoxybenzene (CHEBI:1109 )
Ubiquinones (LMPR02010042 )

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	9.13	ALOGPS
logP	11.54	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	177.76 m³·mol⁻¹	ChemAxon
Polarizability	68.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon