MiMeDB: Showing metabocard for 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid (MMDBc0032989)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:30:08 UTC

Update Date

2024-04-30 19:58:01 UTC

Metabolite ID

MMDBc0032989

Metabolite Identification

Common Name

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

Description

3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid 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. Based on a literature review a significant number of articles have been published on 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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
   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

HMDB0000977
     RDKit          3D
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid
 98 98  0  0  0  0  0  0  0  0999 V2000
  -11.6110    1.6842   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8692    1.5822   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4299    2.1148   -1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5200    2.5456   -2.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7288    1.6591    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467    0.4098    2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1308    0.4883   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.4660   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.9378   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -0.1799   -1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1635    0.1920   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 98  1  0
M  END


  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
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    9.1513  -10.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7107   -9.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 27  1  0  0  0  0
 11 15  1  0  0  0  0
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 39 42  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032989

> <DATABASE_NAME>
MIME

> <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

$$$$

HMDB0000977
     RDKit          3D
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid
 98 98  0  0  0  0  0  0  0  0999 V2000
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 39 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 42 98  1  0
M  END

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

COMPND    HMDB0000977
HETATM    1  C1  UNL     1     -11.611   1.684  -1.694  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.869   1.582  -0.528  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.482   1.725  -0.532  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.833   1.977  -1.702  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.430   2.115  -1.692  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.759   2.379  -2.951  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.520   2.546  -2.957  1.00  0.00           O  
HETATM    8  O3  UNL     1      -7.449   2.451  -4.149  1.00  0.00           O  
HETATM    9  C6  UNL     1      -6.805   1.985  -0.489  1.00  0.00           C  
HETATM   10  C7  UNL     1      -7.448   1.727   0.727  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.729   1.659   1.995  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.547   0.410   2.697  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.843  -0.819   2.387  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.490  -1.169   1.109  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.586  -1.928   3.340  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.605  -2.953   2.858  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.254  -2.398   2.640  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.564  -2.385   1.535  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.151  -2.983   0.313  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.182  -1.801   1.440  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.303  -2.976   0.997  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.106  -2.585   0.879  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.724  -2.659  -0.295  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.048  -3.126  -1.527  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.154  -2.264  -0.365  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.269  -1.096  -1.326  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.700  -0.696  -1.363  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.131   0.488  -0.979  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.088   1.466  -0.478  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.532   0.938  -1.046  1.00  0.00           C  
HETATM   31  C28 UNL     1       6.404  -0.180  -1.630  1.00  0.00           C  
HETATM   32  C29 UNL     1       7.788   0.259  -1.789  1.00  0.00           C  
HETATM   33  C30 UNL     1       8.822  -0.391  -1.234  1.00  0.00           C  
HETATM   34  C31 UNL     1       8.597  -1.596  -0.427  1.00  0.00           C  
HETATM   35  C32 UNL     1      10.164   0.192  -1.498  1.00  0.00           C  
HETATM   36  C33 UNL     1      10.943   0.585  -0.287  1.00  0.00           C  
HETATM   37  C34 UNL     1      10.255   1.540   0.594  1.00  0.00           C  
HETATM   38  C35 UNL     1      10.625   2.826   0.586  1.00  0.00           C  
HETATM   39  C36 UNL     1       9.911   3.794   1.511  1.00  0.00           C  
HETATM   40  C37 UNL     1      11.618   3.421  -0.323  1.00  0.00           C  
HETATM   41  C38 UNL     1      -8.833   1.599   0.671  1.00  0.00           C  
HETATM   42  O4  UNL     1      -9.531   1.348   1.836  1.00  0.00           O  
HETATM   43  H1  UNL     1     -11.052   1.288  -2.550  1.00  0.00           H  
HETATM   44  H2  UNL     1     -11.888   2.751  -1.934  1.00  0.00           H  
HETATM   45  H3  UNL     1     -12.582   1.119  -1.634  1.00  0.00           H  
HETATM   46  H4  UNL     1      -9.283   2.094  -2.665  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.056   1.702  -4.473  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.722   2.081  -0.452  1.00  0.00           H  
HETATM   49  H7  UNL     1      -5.684   2.088   1.796  1.00  0.00           H  
HETATM   50  H8  UNL     1      -7.254   2.368   2.697  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.045   0.475   3.726  1.00  0.00           H  
HETATM   52  H10 UNL     1      -7.328  -2.286   0.897  1.00  0.00           H  
HETATM   53  H11 UNL     1      -7.034  -0.653   0.278  1.00  0.00           H  
HETATM   54  H12 UNL     1      -8.613  -1.133   1.158  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.360  -1.575   4.369  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.569  -2.474   3.424  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.005  -3.445   1.944  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.519  -3.719   3.673  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.782  -1.943   3.532  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.509  -2.767  -0.587  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.193  -4.096   0.369  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.137  -2.552   0.068  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.829  -1.403   2.390  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.116  -1.010   0.688  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.719  -3.479   0.120  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.408  -3.729   1.833  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.660  -2.234   1.735  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.648  -2.874  -2.418  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.958  -2.641  -1.652  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.100  -4.215  -1.556  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.474  -1.931   0.637  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.801  -3.110  -0.688  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.006  -1.413  -2.366  1.00  0.00           H  
HETATM   74  H32 UNL     1       1.585  -0.273  -1.085  1.00  0.00           H  
HETATM   75  H33 UNL     1       4.422  -1.426  -1.725  1.00  0.00           H  
HETATM   76  H34 UNL     1       3.616   2.331  -0.014  1.00  0.00           H  
HETATM   77  H35 UNL     1       2.410   1.783  -1.281  1.00  0.00           H  
HETATM   78  H36 UNL     1       2.473   0.922   0.277  1.00  0.00           H  
HETATM   79  H37 UNL     1       5.908   1.170  -0.019  1.00  0.00           H  
HETATM   80  H38 UNL     1       5.581   1.842  -1.707  1.00  0.00           H  
HETATM   81  H39 UNL     1       6.291  -1.070  -0.982  1.00  0.00           H  
HETATM   82  H40 UNL     1       5.965  -0.430  -2.614  1.00  0.00           H  
HETATM   83  H41 UNL     1       7.995   1.168  -2.395  1.00  0.00           H  
HETATM   84  H42 UNL     1       9.588  -1.971  -0.086  1.00  0.00           H  
HETATM   85  H43 UNL     1       8.148  -2.438  -1.011  1.00  0.00           H  
HETATM   86  H44 UNL     1       7.898  -1.447   0.435  1.00  0.00           H  
HETATM   87  H45 UNL     1      10.101   1.090  -2.159  1.00  0.00           H  
HETATM   88  H46 UNL     1      10.754  -0.566  -2.102  1.00  0.00           H  
HETATM   89  H47 UNL     1      11.926   0.952  -0.593  1.00  0.00           H  
HETATM   90  H48 UNL     1      11.201  -0.363   0.321  1.00  0.00           H  
HETATM   91  H49 UNL     1       9.445   1.248   1.266  1.00  0.00           H  
HETATM   92  H50 UNL     1      10.577   4.656   1.671  1.00  0.00           H  
HETATM   93  H51 UNL     1       8.960   4.102   1.070  1.00  0.00           H  
HETATM   94  H52 UNL     1       9.739   3.301   2.489  1.00  0.00           H  
HETATM   95  H53 UNL     1      11.106   3.732  -1.281  1.00  0.00           H  
HETATM   96  H54 UNL     1      12.470   2.777  -0.525  1.00  0.00           H  
HETATM   97  H55 UNL     1      11.989   4.391   0.105  1.00  0.00           H  
HETATM   98  H56 UNL     1      -9.050   1.243   2.732  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    8   47
CONECT    9   10   48
CONECT   10   11   41   41
CONECT   11   12   49   50
CONECT   12   13   13   51
CONECT   13   14   15
CONECT   14   52   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   18   59
CONECT   18   19   20
CONECT   19   60   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   23   67
CONECT   23   24   25
CONECT   24   68   69   70
CONECT   25   26   71   72
CONECT   26   27   73   74
CONECT   27   28   28   75
CONECT   28   29   30
CONECT   29   76   77   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   33   83
CONECT   33   34   35
CONECT   34   84   85   86
CONECT   35   36   87   88
CONECT   36   37   89   90
CONECT   37   38   38   91
CONECT   38   39   40
CONECT   39   92   93   94
CONECT   40   95   96   97
CONECT   41   42
CONECT   42   98
END

HMDB0000977
     RDKit          3D
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid
 98 98  0  0  0  0  0  0  0  0999 V2000
  -11.6110    1.6842   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8692    1.5822   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4820    1.7252   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8334    1.9774   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299    2.1148   -1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7587    2.3787   -2.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    2.5456   -2.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4488    2.4510   -4.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8050    1.9852   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480    1.7275    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288    1.6591    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467    0.4098    2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433   -0.8191    2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897   -1.1687    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860   -1.9283    3.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054   -2.9533    2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -2.3979    2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -2.3845    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -2.9826    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -1.8006    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -2.9760    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.5853    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -2.6590   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -3.1259   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -2.2639   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -1.0957   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.6965   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.4883   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.4660   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.9378   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -0.1799   -1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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, MeSH
3-MHHB	HMDB, MeSH
Hexaprenyl-4-hydroxy-5-methoxybenzoate	HMDB
Hexaprenyl-4-hydroxy-5-methoxybenzoic acid	HMDB

Molecular Formula

C₃₈H₅₆O₄

Average Mass

576.8488

Monoisotopic Mass

576.41786028

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

66551-60-8

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

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00036 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08g0-2388590000-89e434c77e88e9089ef4	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-003r-3147469000-0708567822e5bfd90a9e	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0059-0212090000-055eaf6bf9bb7f66403f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003s-0739160000-67aa4818a2ec38ef35ec	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gxt-1359210000-0d48ce3c1daca56ef467	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-a22409cb6dbbb1a464f9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o0-0000090000-dda0834068a4ec0b05d8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01b9-2200290000-211ab1bf8b89830eeb7e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-37874bf3cdf6a781a33e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-0300090000-a09c79ecaeb909c9402b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0856590000-a0df803dc315dc2ff708	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05e9-2011390000-7b7b6746ebaefb787192	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-5925200000-1bbeb139fd4f40c1b6c4	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-9632000000-60f2ecc1d8003b07f78c	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192083	Hexaprenyldihydroxybenzoate methyltransferase, mitochondrial	Unknown	Q9NZJ6	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0000977

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022347

KNApSAcK ID

Not Available

Chemspider ID

4444339

KEGG Compound ID

C05313

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5915

PubChem Compound

5280776

PDB ID

Not Available

ChEBI ID

16835

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid (MMDBc0032989)

MOL for #<Metabolite:0x00007fdb45fbc930>

3D MOL for #<Metabolite:0x00007fdb45fbc930>

3D SDF for #<Metabolite:0x00007fdb45fbc930>

3D-SDF for #<Metabolite:0x00007fdb45fbc930>

PDB for #<Metabolite:0x00007fdb45fbc930>

3D PDB for #<Metabolite:0x00007fdb45fbc930>

SMILES for #<Metabolite:0x00007fdb45fbc930>

INCHI for #<Metabolite:0x00007fdb45fbc930>

Structure for #<Metabolite:0x00007fdb45fbc930>

3D Structure for #<Metabolite:0x00007fdb45fbc930>