MiMeDB: Showing metabocard for 2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone (MMDBc0033089)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:34:17 UTC

Update Date

2022-08-31 22:25:58 UTC

Metabolite ID

MMDBc0033089

Metabolite Identification

Common Name

2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone

Description

2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone is involved in the ubiquinone biosynthesis pathway. 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone is created from 2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone by ubiquinone biosynthesis monooxygenase Coq7 [EC:1.14.13.-]. 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone is then converted to ubiquinone by hexaprenyldihydroxybenzoate methyltransferase [EC:2.1.1.114].

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222322D          

 42 42  0  0  0  0            999 V2000
   12.8350   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9768   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2612   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8360   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2271    0.0000 O   0  0  0  0  0  0  0  0  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
 23 24  2  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
  3  4  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  0  0  0  0
 13 14  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  2  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 16  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
 20 12  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 38  1  0  0  0  0
 31 22  1  0  0  0  0
 36 42  2  0  0  0  0
M  END


  Mrv0541 02241222322D          

 42 42  0  0  0  0            999 V2000
   12.8350   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9768   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2612   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8360   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2271    0.0000 O   0  0  0  0  0  0  0  0  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
 23 24  2  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
  3  4  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  0  0  0  0
 13 14  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  2  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 16  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
 20 12  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 38  1  0  0  0  0
 31 22  1  0  0  0  0
 36 42  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033089

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

> <INCHI_KEY>
YPBJTTYNKXYYKL-HGJBZHBGSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.21519310975569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
10.404443801666666

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.311634572670004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.092751037914863

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
186.64360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      23.959  -1.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.294  -2.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.630  -1.481   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.958  -2.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.630   0.059   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.294  -1.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.623  -1.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.959  -2.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.295  -1.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.623  -2.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.295   0.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.288  -1.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.624  -2.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.959  -1.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.288  -2.251   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.959   0.059   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.953  -1.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.288  -2.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.624  -1.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.952  -2.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.624   0.059   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.617  -1.481   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.953  -2.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.289  -1.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.617  -2.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.289   0.059   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.630  -2.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.966  -1.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.294  -2.251   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.966   0.059   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.275  -2.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -1.493   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.275  -3.737   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.301  -2.244   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000  -4.484   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.602  -4.503   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.301  -3.737   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.642  -1.480   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.636  -4.509   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.961  -2.244   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000  -6.024   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   27                                                       
CONECT    7    8   15                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    1    9                                                       
CONECT   11    9                                                            
CONECT   12   13   20                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    7                                                       
CONECT   16   14                                                            
CONECT   17   25   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   12                                                       
CONECT   21   19                                                            
CONECT   22   23   31                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   17                                                       
CONECT   26   24                                                            
CONECT   27    6   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   32   33   22                                                  
CONECT   32   31   34   35                                                  
CONECT   33   31   36   37                                                  
CONECT   34   32   38   39                                                  
CONECT   35   32                                                            
CONECT   36   33   38   42                                                  
CONECT   37   33                                                            
CONECT   38   34   40   36                                                  
CONECT   39   34   41                                                       
CONECT   40   38                                                            
CONECT   41   39                                                            
CONECT   42   36                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

Synonyms

Value	Source
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	ChEBI

Molecular Formula

C₃₈H₅₆O₄

Average Mass

576.8488

Monoisotopic Mass

576.41786028

IUPAC Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O

InChI Identifier

InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

InChI Key

YPBJTTYNKXYYKL-HGJBZHBGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

Polyprenylbenzoquinone
Sesterterpenoid
Ubiquinone skeleton
Quinone
P-benzoquinone
Vinylogous ester
Vinylogous acid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

polyprenylbenzoquinone (CHEBI:28753 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	8.37	ALOGPS
logP	10.4	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	186.64 m³·mol⁻¹	ChemAxon
Polarizability	72.22 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 (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0213190000-1f6d2eb1a3acf1a057d5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-055e-0549230000-a109ffb6cfdc93d41a34	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-2114910000-5a81ee65e8de67b93fea	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-8d4ec4fc4177ee3b446e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-0000290000-826cb6a2e1b61c603a3b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-6200950000-73586d20482ec987ed5b	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

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

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05805

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135398717

PDB ID

Not Available

ChEBI ID

28753

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Herrgard MJ, Swainston N, Dobson P, Dunn WB, Arga KY, Arvas M, Bluthgen N, Borger S, Costenoble R, Heinemann M, Hucka M, Le Novere N, Li P, Liebermeister W, Mo ML, Oliveira AP, Petranovic D, Pettifer S, Simeonidis E, Smallbone K, Spasic I, Weichart D, Brent R, Broomhead DS, Westerhoff HV, Kirdar B, Penttila M, Klipp E, Palsson BO, Sauer U, Oliver SG, Mendes P, Nielsen J, Kell DB: A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology. Nat Biotechnol. 2008 Oct;26(10):1155-60. doi: 10.1038/nbt1492. [PubMed:18846089 ]

Showing metabocard for 2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone (MMDBc0033089)

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Structure for #<Metabolite:0x00007f47079b9740>

3D Structure for #<Metabolite:0x00007f47079b9740>