NP-MRD: Showing NP-Card for 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid (NP0086677)

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Record Information

Version

2.0

Created at

2022-05-11 16:27:54 UTC

Updated at

2022-05-11 16:27:54 UTC

NP-MRD ID

NP0086677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid

Description

3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid, also known as 3-MHHB or 3-methoxy-4-hydroxy-5-hexaprenylbenzoate, 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. 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid exists in all eukaryotes, ranging from yeast to humans. In humans, 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid is involved in ubiquinone biosynthesis.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 02231218512D          

 42 42  0  0  0  0            999 V2000
   22.7215   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4360   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1505   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4360  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0071   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8637   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2926   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1492   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0090   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7235   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4380   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7235  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2946   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2933   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8643   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4348   -6.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  2  0  0  0  0
  2  4  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 15  1  0  0  0  0
 13 10  1  0  0  0  0
  8  5  1  0  0  0  0
  7  8  1  0  0  0  0
  3 27  1  0  0  0  0
 11 15  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  7  9  1  0  0  0  0
 29 30  1  0  0  0  0
 16 17  1  0  0  0  0
 29 31  1  0  0  0  0
  1  5  1  0  0  0  0
 16 18  1  0  0  0  0
  6 10  1  0  0  0  0
 17 19  2  0  0  0  0
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 19 20  1  0  0  0  0
  1  2  2  0  0  0  0
 19 21  1  0  0  0  0
 11 12  2  0  0  0  0
 20 22  1  0  0  0  0
  6  7  2  0  0  0  0
 18 32  2  0  0  0  0
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 32 35  1  0  0  0  0
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 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 36 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END

  Mrv0541 02231218512D          

 42 42  0  0  0  0            999 V2000
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   23.4360  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0071   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8637   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2926   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1492   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0090   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7235   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4380   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7235  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2946   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2933   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8643   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0077   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7222   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0077  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4367   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1512   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8656   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5801   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8656  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8650   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5794   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2939   -9.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0084   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2939  -10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   -9.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8643   -7.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513  -10.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   -7.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -7.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107   -9.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   -6.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678   -6.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -6.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  2  0  0  0  0
  2  4  1  0  0  0  0
 24 25  1  0  0  0  0
 12 14  1  0  0  0  0
 24 26  1  0  0  0  0
 25 15  1  0  0  0  0
 13 10  1  0  0  0  0
  8  5  1  0  0  0  0
  7  8  1  0  0  0  0
  3 27  1  0  0  0  0
 11 15  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  7  9  1  0  0  0  0
 29 30  1  0  0  0  0
 16 17  1  0  0  0  0
 29 31  1  0  0  0  0
  1  5  1  0  0  0  0
 16 18  1  0  0  0  0
  6 10  1  0  0  0  0
 17 19  2  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  1  2  2  0  0  0  0
 19 21  1  0  0  0  0
 11 12  2  0  0  0  0
 20 22  1  0  0  0  0
  6  7  2  0  0  0  0
 18 32  2  0  0  0  0
 18 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086677

> <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)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+

> <INCHI_KEY>
YSZSVGFMAJXGMQ-FRICUITQSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.35445611751454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <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-hydroxy-5-methoxybenzoic acid

> <ALOGPS_LOGP>
8.61

> <JCHEM_LOGP>
11.196730511000004

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94973344142635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.123354778746248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903048193311705

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
185.0141

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-mhhb

> <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      42.413 -16.471   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.747 -17.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.081 -16.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.747 -18.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.080 -17.241   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.079 -16.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.412 -17.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.746 -16.471   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.412 -18.781   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.745 -17.241   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.750 -16.471   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.084 -17.241   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.418 -16.471   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.084 -18.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.417 -17.241   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.747 -17.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.081 -16.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.413 -16.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.414 -17.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.748 -16.471   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.414 -18.781   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.082 -17.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.416 -16.471   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.749 -17.241   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.083 -16.471   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.749 -18.781   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.415 -17.241   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.748 -16.471   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.082 -17.241   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.416 -16.471   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.082 -18.781   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.082 -17.256   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.413 -14.928   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.745 -16.471   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.082 -18.793   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.082 -14.169   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.745 -14.928   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.393 -17.256   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.082 -12.626   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.056 -16.471   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.420 -11.840   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.745 -11.828   0.000  0.00  0.00           O+0
CONECT    1    5    2                                                       
CONECT    2    4    3    1                                                  
CONECT    3   27    2                                                       
CONECT    4    2                                                            
CONECT    5    8    1                                                       
CONECT    6   10    7                                                       
CONECT    7    8    9    6                                                  
CONECT    8    5    7                                                       
CONECT    9    7                                                            
CONECT   10   13    6                                                       
CONECT   11   15   12                                                       
CONECT   12   13   14   11                                                  
CONECT   13   12   10                                                       
CONECT   14   12                                                            
CONECT   15   25   11                                                       
CONECT   16   17   18                                                       
CONECT   17   16   19                                                       
CONECT   18   16   32   33                                                  
CONECT   19   17   20   21                                                  
CONECT   20   19   22                                                       
CONECT   21   19                                                            
CONECT   22   23   20                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   15                                                       
CONECT   26   24                                                            
CONECT   27    3   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   18   34   35                                                  
CONECT   33   18   36                                                       
CONECT   34   32   37   38                                                  
CONECT   35   32                                                            
CONECT   36   33   39   37                                                  
CONECT   37   34   36                                                       
CONECT   38   34   40                                                       
CONECT   39   36   41   42                                                  
CONECT   40   38                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Value	Source
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate	ChEBI
3-Methoxy-4-hydroxy-5-hexaprenylbenzoate	HMDB
3-Methoxy-4-hydroxy-5-hexaprenylbenzoic acid	HMDB
3-MHHB	HMDB
Hexaprenyl-4-hydroxy-5-methoxybenzoate	HMDB
Hexaprenyl-4-hydroxy-5-methoxybenzoic acid	HMDB

Chemical Formula

C₃₈H₅₆O₄

Average Mass

576.8488 Da

Monoisotopic Mass

576.41786 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-hydroxy-5-methoxybenzoic acid

Traditional Name

3-mhhb

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)C(O)=O

InChI Identifier

InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+

InChI Key

YSZSVGFMAJXGMQ-FRICUITQSA-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
M-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Benzoic acid or derivatives
Benzoic acid
Methoxybenzene
Benzoyl
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:16835 )
methoxybenzoic acid (CHEBI:16835 )
Ubiquinones (LMPR02010044 )

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	8.61	ALOGPS
logP	11.2	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	185.01 m³·mol⁻¹	ChemAxon
Polarizability	72.35 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