NP-MRD: Showing NP-Card for 3-Hexaprenyl-4,5-Dihydroxybenzoic acid (NP0086700)

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Record Information

Version

2.0

Created at

2022-05-11 16:28:33 UTC

Updated at

2022-05-11 16:28:33 UTC

NP-MRD ID

NP0086700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hexaprenyl-4,5-Dihydroxybenzoic acid

Description

3-Hexaprenyl-4,5-Dihydroxybenzoic acid, also known as 3,4-dihydroxy-5-hexaprenylbenzoate or dhhpba, belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group. A dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position. 3-Hexaprenyl-4,5-Dihydroxybenzoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Hexaprenyl-4,5-Dihydroxybenzoic acid exists in all eukaryotes, ranging from yeast to humans. 3-Hexaprenyl-4,5-Dihydroxybenzoic acid is found in Apis cerana. In humans, 3-hexaprenyl-4,5-dihydroxybenzoic acid is involved in ubiquinone biosynthesis.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 02231218542D          

 41 41  0  0  0  0            999 V2000
   21.6445   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3590   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0734   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7879   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0734  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5024   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7866   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5011   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9300   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3577   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0721   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3577  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4998   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4984   -6.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 12  1  0  0  0  0
 10  1  1  0  0  0  0
  4  6  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 22 24  1  0  0  0  0
 12 13  1  0  0  0  0
 23 25  2  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
 13 14  2  0  0  0  0
 25 27  1  0  0  0  0
 26 17  1  0  0  0  0
  7  8  1  0  0  0  0
  6 28  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  2  0  0  0  0
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 14 16  1  0  0  0  0
 29 31  1  0  0  0  0
 15  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
  9 11  1  0  0  0  0
 19 21  1  0  0  0  0
 24 32  1  0  0  0  0
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 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 35 37  2  0  0  0  0
M  END

     RDKit          3D

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M  END

  Mrv0541 02231218542D          

 41 41  0  0  0  0            999 V2000
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   19.5011   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9300   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3577   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0721   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3577  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7853   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4998   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2142   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4998  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5022   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2168   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313   -9.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6458   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9313  -10.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018   -7.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915   -9.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915   -7.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880  -10.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -7.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880   -6.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   -9.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -6.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984   -6.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 12  1  0  0  0  0
 10  1  1  0  0  0  0
  4  6  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 22 24  1  0  0  0  0
 12 13  1  0  0  0  0
 23 25  2  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
 13 14  2  0  0  0  0
 25 27  1  0  0  0  0
 26 17  1  0  0  0  0
  7  8  1  0  0  0  0
  6 28  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14 16  1  0  0  0  0
 29 31  1  0  0  0  0
 15  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
  9 11  1  0  0  0  0
 19 21  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+

> <INCHI_KEY>
VEPICJBQCOUQPI-IRVXXIIISA-N

> <FORMULA>
C37H54O4

> <MOLECULAR_WEIGHT>
562.8223

> <EXACT_MASS>
562.402210216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
70.24551759046041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
11.050836455000002

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.279265526650002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1281674458459845

> <JCHEM_PKA_STRONGEST_BASIC>
-6.349574389344849

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
180.53180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dhhpba

> <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  C   UNK     0      40.403 -17.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.737 -16.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.070 -17.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.404 -16.473   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.070 -18.783   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.738 -17.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.068 -17.243   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.402 -16.473   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.736 -17.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.069 -16.473   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.736 -18.783   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.734 -17.243   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.067 -16.473   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.401 -17.243   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.735 -16.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.401 -18.783   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.399 -17.243   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.733 -16.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.066 -17.243   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.400 -16.473   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.066 -18.783   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.071 -17.243   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.405 -16.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.737 -16.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.738 -17.243   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.072 -16.473   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.738 -18.783   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.071 -16.473   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.405 -17.243   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.739 -16.473   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.405 -18.783   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.737 -14.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.411 -17.237   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.411 -14.154   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.065 -16.471   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.404 -18.775   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.065 -14.926   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.404 -12.602   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.733 -17.230   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.059 -11.843   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.730 -11.843   0.000  0.00  0.00           O+0
CONECT    1   10    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    5    2                                                  
CONECT    4    6    3                                                       
CONECT    5    3                                                            
CONECT    6    4   28                                                       
CONECT    7    8   15                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    1    9                                                       
CONECT   11    9                                                            
CONECT   12   20   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    7                                                       
CONECT   16   14                                                            
CONECT   17   26   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   12   19                                                       
CONECT   21   19                                                            
CONECT   22   23   24                                                       
CONECT   23   22   25                                                       
CONECT   24   22   32   33                                                  
CONECT   25   23   26   27                                                  
CONECT   26   25   17                                                       
CONECT   27   25                                                            
CONECT   28    6   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   34                                                       
CONECT   33   24   35   36                                                  
CONECT   34   32   37   38                                                  
CONECT   35   33   39   37                                                  
CONECT   36   33                                                            
CONECT   37   34   35                                                       
CONECT   38   34   40   41                                                  
CONECT   39   35                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

View in JSmol

Synonyms

Value	Source
3-Hexaprenyl-4,5-dihydroxybenzoate	ChEBI
3,4-Dihydroxy-5-hexaprenylbenzoate	HMDB
3,4-Dihydroxy-5-hexaprenylbenzoic acid	HMDB
Dhhpba	HMDB

Chemical Formula

C₃₇H₅₄O₄

Average Mass

562.8223 Da

Monoisotopic Mass

562.40221 Da

IUPAC Name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid

Traditional Name

dhhpba

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+

InChI Key

VEPICJBQCOUQPI-IRVXXIIISA-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
Apis cerana	LOTUS Database	35616633
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 polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylbenzene-1,2-diols

Alternative Parents

Substituents

Polyprenylbenzene-1,2-diol
Sesterterpenoid
Dihydroxybenzoic acid
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dihydroxybenzoic acid (CHEBI:18081 )
Ubiquinones (LMPR02010043 )

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	8.41	ALOGPS
logP	11.05	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	180.53 m³·mol⁻¹	ChemAxon
Polarizability	70.25 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