MiMeDB: Showing metabocard for 2-Octaprenyl-6-hydroxyphenol (MMDBc0029796)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:42:01 UTC

Update Date

2022-08-31 17:17:20 UTC

Metabolite ID

MMDBc0029796

Metabolite Identification

Common Name

2-Octaprenyl-6-hydroxyphenol

Description

2-octaprenyl-6-hydroxyphenol belongs to the class of Tetraterpenes. These are terpene molecules containing 10 consecutively linked isoprene units. (inferred from compound structure)2-octaprenyl-6-hydroxyphenol is invovled in Ubiquinone and other terpenoid-quinone biosynthesis, and Biosynthesis of secondary metabolites. (KEGG)

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005141516102D          

 48 48  0  0  0  0            999 V2000
   -4.5758    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4280    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8569    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5714   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2858    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5714   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395   -0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7540    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5077   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2221    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9758    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6903    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5508   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4047    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4047   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1192    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
 15 34  1  0  0  0  0
 19 35  1  0  0  0  0
 23 36  1  0  0  0  0
 27 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END


  Mrv1533005141516102D          

 48 48  0  0  0  0            999 V2000
   -4.5758    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4280    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8569    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5714   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2858    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5714   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395   -0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7540    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5077   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2221    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9758    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6903    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5508   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4047    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4047   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1192    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
 15 34  1  0  0  0  0
 19 35  1  0  0  0  0
 23 36  1  0  0  0  0
 27 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029796

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H74/c1-38(2)20-12-21-39(3)22-13-23-40(4)24-14-25-41(5)26-15-27-42(6)28-16-29-43(7)30-17-31-44(8)32-18-33-45(9)36-37-48-35-19-34-46(10)47(48)11/h19-20,22,24,26,28,30,32,34-36H,12-18,21,23,25,27,29,31,33,37H2,1-11H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+

> <INCHI_KEY>
QLVBFESDHCWPKC-WQWYCSGDSA-N

> <FORMULA>
C48H74

> <MOLECULAR_WEIGHT>
651.12

> <EXACT_MASS>
650.579052383

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.3968307426066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene

> <ALOGPS_LOGP>
10.20

> <JCHEM_LOGP>
16.346655519000002

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
227.00140000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -8.541   2.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.875   1.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.875   0.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.541  -0.332   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.208   0.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.208   1.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.209  -0.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.541  -1.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.874  -0.332   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.540   0.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.207  -0.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.873   0.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.539  -0.332   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.794   0.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.128  -0.332   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.461   0.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.795  -0.332   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.129   0.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.462  -0.332   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.796   0.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.130  -0.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.463   0.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.797  -0.332   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.131   0.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.464  -0.332   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.798   0.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.132  -0.332   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.466   0.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.799  -0.332   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.133   0.438   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.467  -0.332   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.800   0.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.207  -1.872   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.128  -1.872   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.462  -1.872   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.797  -1.872   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.132  -1.872   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.467  -1.872   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.207  -0.188   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.541   0.582   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.948  -0.045   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.281   0.725   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.688   0.099   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.022   0.869   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.028  -1.583   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.355   0.099   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.355  -1.441   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.689   0.869   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   39                                                       
CONECT   33   11                                                            
CONECT   34   15                                                            
CONECT   35   19                                                            
CONECT   36   23                                                            
CONECT   37   27                                                            
CONECT   38   31                                                            
CONECT   39   32   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   46                                                       
CONECT   45   41                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

Synonyms

Not Available

Molecular Formula

C₄₈H₇₄

Average Mass

651.12

Monoisotopic Mass

650.579052383

IUPAC Name

1,2-dimethyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene

Traditional Name

1,2-dimethyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene

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

InChI Identifier

InChI=1S/C48H74/c1-38(2)20-12-21-39(3)22-13-23-40(4)24-14-25-41(5)26-15-27-42(6)28-16-29-43(7)30-17-31-44(8)32-18-33-45(9)36-37-48-35-19-34-46(10)47(48)11/h19-20,22,24,26,28,30,32,34-36H,12-18,21,23,25,27,29,31,33,37H2,1-11H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+

InChI Key

QLVBFESDHCWPKC-WQWYCSGDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Tetraterpenoids

Alternative Parents

Substituents

Tetraterpenoid
O-xylene
Xylene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	10.2	ALOGPS
logP	16.35	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	227 m³·mol⁻¹	ChemAxon
Polarizability	88.4 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0006957	2-Octaprenyl-6-hydroxyphenol	2-Octaprenyl-6-methoxyphenol	Not Available	VMH	30371894
MMDBr0007000	2-Octaprenylphenol	2-Octaprenyl-6-hydroxyphenol	Not Available	VMH	30371894
MMDBr0007128	2-Octaprenylphenol	2-Octaprenyl-6-hydroxyphenol	Not Available	VMH	30371894
MMDBr0008313	2-Octaprenylphenol	2-Octaprenyl-6-hydroxyphenol	Not Available	VMH	30371894

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
Bacteria	Proteobacteria	160	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Human stool	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	276	Human feces; Human pleural fluid plaque; Human ; Human subgingival plaque; Cattle ; Pig ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	114	Human feces; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human sputum; Human nasopharyngeal swab; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	73	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human stool; Human supragingival plaque	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	6	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction

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
Human Feces	Detected but not Quantified									HMDB

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

59696109

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 2-Octaprenyl-6-hydroxyphenol (MMDBc0029796)

MOL for #<Metabolite:0x00007fecf4b3b440>

3D MOL for #<Metabolite:0x00007fecf4b3b440>

3D SDF for #<Metabolite:0x00007fecf4b3b440>

3D-SDF for #<Metabolite:0x00007fecf4b3b440>

PDB for #<Metabolite:0x00007fecf4b3b440>

3D PDB for #<Metabolite:0x00007fecf4b3b440>

SMILES for #<Metabolite:0x00007fecf4b3b440>

INCHI for #<Metabolite:0x00007fecf4b3b440>

Structure for #<Metabolite:0x00007fecf4b3b440>

3D Structure for #<Metabolite:0x00007fecf4b3b440>