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Showing NP-Card for Phytylplastoquinol (NP0047078)

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Record Information
Version2.0
Created at2022-03-17 20:34:16 UTC
Updated at2022-03-17 20:34:16 UTC
NP-MRD IDNP0047078
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhytylplastoquinol
DescriptionPhytylplastoquinol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Phytylplastoquinol is found in Arabidopsis thaliana. Phytylplastoquinol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047078 (Phytylplastoquinol)

 
  Mrv1533006051505432D          
 
 30 30  0  0  1  0            999 V2000
    9.1987   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850   -8.7862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0862   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850   -8.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8287   -8.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4887   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312   -8.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9325   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312   -8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3762   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775   -8.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -7.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -11.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926  -10.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 17 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
Download

3D MOL for NP0047078 (Phytylplastoquinol)

Download
3D SDF for NP0047078 (Phytylplastoquinol)
 
  Mrv1533006051505432D          
 
 30 30  0  0  1  0            999 V2000
    9.1987   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850   -8.7862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0862   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850   -8.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8287   -8.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4887   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312   -8.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9325   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312   -8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3762   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775   -8.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -7.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -11.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926  -10.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 17 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=C(C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1

> <INCHI_KEY>
SUFZKUBNOVDJRR-WGEODTKDSA-N

> <FORMULA>
C28H48O2

> <MOLECULAR_WEIGHT>
416.69

> <EXACT_MASS>
416.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.35876619464044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
10.317406219666667

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.849670687019803

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.01935979116185

> <JCHEM_PKA_STRONGEST_BASIC>
-5.881275504069717

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.20279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-phytylquinol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047078 (Phytylplastoquinol)
Download
PDB for NP0047078 (Phytylplastoquinol)
HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      17.171 -17.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480 -16.324   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.866 -17.094   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.252 -16.401   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.561 -17.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.252 -14.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.947 -16.401   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.179 -17.248   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.565 -16.478   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.874 -17.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.565 -15.015   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.260 -16.555   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.569 -17.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.878 -16.555   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.878 -15.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.187 -17.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.862 -16.247   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.476 -17.017   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.167 -16.247   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.858 -17.017   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.472 -16.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.163 -17.017   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.163 -18.557   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.472 -19.327   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.858 -18.557   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.472 -14.707   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.854 -16.247   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.472 -20.867   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.862 -14.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.826 -19.322   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    1   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   20                                                       
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   24                                                            
CONECT   29   17                                                            
CONECT   30   23                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

Download
3D PDB for NP0047078 (Phytylplastoquinol)
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SMILES for NP0047078 (Phytylplastoquinol)
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=C(C)C(O)=C1
Download
INCHI for NP0047078 (Phytylplastoquinol)
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1
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View in JSmol
Synonyms
ValueSource
2,3-Dimethyl-6-phytylbenzene-1,4-diolChEBI
PhytylplastoquinolChEBI
Chemical FormulaC28H48O2
Average Mass416.6900 Da
Monoisotopic Mass416.36543 Da
IUPAC Name2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol
Traditional Name2,3-dimethyl-5-phytylquinol
CAS Registry NumberNot Available
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=C(C)C(O)=C1
InChI Identifier
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1
InChI KeySUFZKUBNOVDJRR-WGEODTKDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arabidopsis thalianaPlant
Spinacia oleraceaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentDiterpenoids  
Alternative Parents
Substituents
  • Diterpenoid
    • 

  • Prenylbenzoquinol
    • 

  • O-xylene
    • 

  • Xylene
    • 

  • O-cresol
    • 

  • M-cresol
    • 

  • Hydroquinone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP8.65ALOGPS
logP10.32ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)10.02ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity133.2 m³·mol⁻¹ChemAxon
Polarizability54.36 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 IDFDB007171  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDDMPBQ  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71768102  
PDB IDNot Available
ChEBI ID75921  
Good Scents IDNot Available
References
General References