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Showing NP-Card for 2-Methyl-6-phytylhydroquinone (NP0337384)

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Record Information
Version2.0
Created at2024-09-11 10:36:10 UTC
Updated at2024-09-11 10:36:10 UTC
NP-MRD IDNP0337384
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-6-phytylhydroquinone
Description2-Methyl-6-phytylhydroquinone is also known as 6-phytyltoluquinol or MPBQ. Based on a literature review very few articles have been published on 2-Methyl-6-phytylhydroquinone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337384 (2-Methyl-6-phytylhydroquinone)


  Mrv2104 05262313082D          

 29 29  0  0  0  0            999 V2000
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  6  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  2  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
Download

3D MOL for NP0337384 (2-Methyl-6-phytylhydroquinone)

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3D SDF for NP0337384 (2-Methyl-6-phytylhydroquinone)

  Mrv2104 05262313082D          

 29 29  0  0  0  0            999 V2000
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  6  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  2  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=CC(O)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+

> <INCHI_KEY>
GTWCNYRFOZKWTL-XQNSMLJCNA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.663

> <EXACT_MASS>
402.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.179952783286524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol

> <JCHEM_LOGP>
9.803984830333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.65116621485688

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.784985090645376

> <JCHEM_PKA_STRONGEST_BASIC>
-5.894718314200434

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
128.16159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-phytylquinol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337384 (2-Methyl-6-phytylhydroquinone)
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PDB for NP0337384 (2-Methyl-6-phytylhydroquinone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.676  18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674  18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342  17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.008  18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      32.008  13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      32.008  20.020   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   20                                                       
CONECT   11    7   21                                                       
CONECT   12    8   21                                                       
CONECT   13    8   22                                                       
CONECT   14    9   22                                                       
CONECT   15    9   23                                                       
CONECT   16   17   23                                                       
CONECT   17   16   25                                                       
CONECT   18   24   26                                                       
CONECT   19   25   26                                                       
CONECT   20    1    2   10                                                  
CONECT   21    3   11   12                                                  
CONECT   22    4   13   14                                                  
CONECT   23    5   15   16                                                  
CONECT   24    6   18   27                                                  
CONECT   25   17   19   27                                                  
CONECT   26   18   19   28                                                  
CONECT   27   24   25   29                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

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3D PDB for NP0337384 (2-Methyl-6-phytylhydroquinone)
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SMILES for NP0337384 (2-Methyl-6-phytylhydroquinone)
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=CC(O)=CC(C)=C1O
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INCHI for NP0337384 (2-Methyl-6-phytylhydroquinone)
InChI=1/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+
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View in JSmol
Synonyms
ValueSource
2-Methyl-6-phytyl-1,4-hydroquinoneChEBI
2-Methyl-6-phytylquinolChEBI
6-PhytyltoluquinolChEBI
MPBQChEBI
Chemical FormulaC27H46O2
Average Mass402.6630 Da
Monoisotopic Mass402.34978 Da
IUPAC Name2-methyl-6-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol
Traditional Name2-methyl-6-phytylquinol
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=CC(O)=CC(C)=C1O
InChI Identifier
InChI=1/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+
InChI KeyGTWCNYRFOZKWTL-XQNSMLJCNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP9.8ChemAxon
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity128.16 m³·mol⁻¹ChemAxon
Polarizability52.18 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 IDNot Available
KNApSAcK IDC00007590  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDMPBQ  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID75406  
Good Scents IDNot Available
References
General ReferencesNot Available