NP-MRD: Showing NP-Card for beta-Tocopheryl quinone (NP0337270)

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Record Information

Version

2.0

Created at

2024-09-11 10:06:23 UTC

Updated at

2024-09-11 10:06:23 UTC

NP-MRD ID

NP0337270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-Tocopheryl quinone

Description

Based on a literature review very few articles have been published on beta-Tocopheryl quinone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312382D          

 31 31  0  0  0  0            999 V2000
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.0750    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
   14.2894    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    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
   17.8618    7.0125    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
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5914    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  0  0  0  0
 23 19  2  0  0  0  0
 24  6  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 26  2  0  0  0  0
 30 27  2  0  0  0  0
 31 28  1  0  0  0  0
M  END


  Mrv2104 05262312382D          

 31 31  0  0  0  0            999 V2000
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.0750    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
   14.2894    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    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
   17.8618    7.0125    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
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5914    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  0  0  0  0
 23 19  2  0  0  0  0
 24  6  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 26  2  0  0  0  0
 30 27  2  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-24(6)26(29)19-23(5)27(25)30/h19-22,31H,8-18H2,1-7H3

> <INCHI_KEY>
ITLZIXCIULJMPV-UHFFFAOYNA-N

> <FORMULA>
C28H48O3

> <MOLECULAR_WEIGHT>
432.689

> <EXACT_MASS>
432.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.008578234941496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_LOGP>
8.634210684666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.436948679458357

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8580785740739547

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
133.06859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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      10.669  16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673  14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.009  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.777  17.504   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674  16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.676  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.342  13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342  16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.007  16.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      33.342  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      33.342  17.710   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      27.237  14.836   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   28                                                            
CONECT    8   11   12                                                       
CONECT    9   13   14                                                       
CONECT   10   15   17                                                       
CONECT   11    8   20                                                       
CONECT   12    8   21                                                       
CONECT   13    9   21                                                       
CONECT   14    9   22                                                       
CONECT   15   10   22                                                       
CONECT   16   18   25                                                       
CONECT   17   10   28                                                       
CONECT   18   16   28                                                       
CONECT   19   23   26                                                       
CONECT   20    1    2   11                                                  
CONECT   21    3   12   13                                                  
CONECT   22    4   14   15                                                  
CONECT   23    5   19   27                                                  
CONECT   24    6   25   26                                                  
CONECT   25   16   24   27                                                  
CONECT   26   19   24   29                                                  
CONECT   27   23   25   30                                                  
CONECT   28    7   17   18   31                                             
CONECT   29   26                                                            
CONECT   30   27                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Value	Source
b-Tocopheryl quinone	Generator
Β-tocopheryl quinone	Generator

Chemical Formula

C₂₈H₄₈O₃

Average Mass

432.6890 Da

Monoisotopic Mass

432.36035 Da

IUPAC Name

3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

Traditional Name

3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C=C(C)C1=O

InChI Identifier

InChI=1/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-24(6)26(29)19-23(5)27(25)30/h19-22,31H,8-18H2,1-7H3

InChI Key

ITLZIXCIULJMPV-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	8.63	ChemAxon
pKa (Strongest Acidic)	19.44	ChemAxon
pKa (Strongest Basic)	-0.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	133.07 m³·mol⁻¹	ChemAxon
Polarizability	55.01 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for beta-Tocopheryl quinone (NP0337270)

MOL for NP0337270 (beta-Tocopheryl quinone)

3D MOL for NP0337270 (beta-Tocopheryl quinone)

3D SDF for NP0337270 (beta-Tocopheryl quinone)

3D-SDF for NP0337270 (beta-Tocopheryl quinone)

PDB for NP0337270 (beta-Tocopheryl quinone)

3D PDB for NP0337270 (beta-Tocopheryl quinone)

SMILES for NP0337270 (beta-Tocopheryl quinone)

INCHI for NP0337270 (beta-Tocopheryl quinone)

Structure for NP0337270 (beta-Tocopheryl quinone)

3D Structure for NP0337270 (beta-Tocopheryl quinone)