MiMeDB: Showing metabocard for 2-Octaprenyl-6-methoxyphenol (MMDBc0029797)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:42:03 UTC

Update Date

2022-08-31 17:17:21 UTC

Metabolite ID

MMDBc0029797

Metabolite Identification

Common Name

2-Octaprenyl-6-methoxyphenol

Description

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

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241206322D          

 49 49  0  0  0  0            999 V2000
  -11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 49  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 21 12  1  4  0  0  0
 12 22  1  0  0  0  0
 23 13  1  4  0  0  0
 13 24  1  0  0  0  0
 25 14  1  4  0  0  0
 14 26  1  0  0  0  0
 27 15  1  4  0  0  0
 15 28  1  0  0  0  0
 29 16  1  4  0  0  0
 16 30  1  0  0  0  0
 31 17  1  4  0  0  0
 17 32  1  0  0  0  0
 18 33  2  0  0  0  0
 18 34  1  0  0  0  0
 19 37  2  0  0  0  0
 20 38  1  0  0  0  0
 21 38  2  0  0  0  0
 22 39  1  0  0  0  0
 23 39  2  0  0  0  0
 24 40  1  0  0  0  0
 25 40  2  0  0  0  0
 26 41  1  0  0  0  0
 27 41  2  0  0  0  0
 28 42  1  0  0  0  0
 29 42  2  0  0  0  0
 30 43  1  0  0  0  0
 31 43  2  0  0  0  0
 32 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  2  0  0  0  0
 35 36  1  4  0  0  0
 35 44  2  0  0  0  0
 36 45  1  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 46 49  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

Structure #1
  Mrv0541 02241206322D          

 49 49  0  0  0  0            999 V2000
  -11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 49  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 21 12  1  4  0  0  0
 12 22  1  0  0  0  0
 23 13  1  4  0  0  0
 13 24  1  0  0  0  0
 25 14  1  4  0  0  0
 14 26  1  0  0  0  0
 27 15  1  4  0  0  0
 15 28  1  0  0  0  0
 29 16  1  4  0  0  0
 16 30  1  0  0  0  0
 31 17  1  4  0  0  0
 17 32  1  0  0  0  0
 18 33  2  0  0  0  0
 18 34  1  0  0  0  0
 19 37  2  0  0  0  0
 20 38  1  0  0  0  0
 21 38  2  0  0  0  0
 22 39  1  0  0  0  0
 23 39  2  0  0  0  0
 24 40  1  0  0  0  0
 25 40  2  0  0  0  0
 26 41  1  0  0  0  0
 27 41  2  0  0  0  0
 28 42  1  0  0  0  0
 29 42  2  0  0  0  0
 30 43  1  0  0  0  0
 31 43  2  0  0  0  0
 32 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  2  0  0  0  0
 35 36  1  4  0  0  0
 35 44  2  0  0  0  0
 36 45  1  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 46 49  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029797

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC=CC(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3

> <INCHI_KEY>
MARGKPIMNMASKJ-UHFFFAOYSA-N

> <FORMULA>
C47H72O2

> <MOLECULAR_WEIGHT>
669.0734

> <EXACT_MASS>
668.553231548

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
87.43832969602354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-6-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)phenol

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
14.858576152999996

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7884599250942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153646445838

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
225.3631

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-6-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -21.339 -36.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.673 -34.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.005 -30.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.005 -33.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.671 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.005 -34.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338 -30.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.671 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.339 -35.420   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.672 -30.800   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   37                                                            
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9   44                                                            
CONECT   10   49                                                            
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   11   37                                                       
CONECT   20   11   38                                                       
CONECT   21   12   38                                                       
CONECT   22   12   39                                                       
CONECT   23   13   39                                                       
CONECT   24   13   40                                                       
CONECT   25   14   40                                                       
CONECT   26   14   41                                                       
CONECT   27   15   41                                                       
CONECT   28   15   42                                                       
CONECT   29   16   42                                                       
CONECT   30   16   43                                                       
CONECT   31   17   43                                                       
CONECT   32   17   44                                                       
CONECT   33   18   45                                                       
CONECT   34   18   46                                                       
CONECT   35   36   44                                                       
CONECT   36   35   45                                                       
CONECT   37    1    2   19                                                  
CONECT   38    3   20   21                                                  
CONECT   39    4   22   23                                                  
CONECT   40    5   24   25                                                  
CONECT   41    6   26   27                                                  
CONECT   42    7   28   29                                                  
CONECT   43    8   30   31                                                  
CONECT   44    9   32   35                                                  
CONECT   45   33   36   47                                                  
CONECT   46   34   47   49                                                  
CONECT   47   45   46   48                                                  
CONECT   48   47                                                            
CONECT   49   10   46                                                       
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

Synonyms

Not Available

Molecular Formula

C₄₇H₇₂O₂

Average Mass

669.0734

Monoisotopic Mass

668.553231548

IUPAC Name

2-methoxy-6-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)phenol

Traditional Name

2-methoxy-6-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl)phenol

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C1O

InChI Identifier

InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3

InChI Key

MARGKPIMNMASKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polyprenylphenols. These are compounds containing a polyisoprene chain attached to a phenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylphenols

Alternative Parents

Substituents

Tetraterpenoid
2-polyprenyl-6-methoxyphenol
Polyprenylphenol
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a 2-methoxy-6-<i>all-trans</i>-polyprenylphenol (2-OCTAPRENYL-6-METHOXYPHENOL )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00022 g/L	ALOGPS
logP	9.82	ALOGPS
logP	14.86	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	225.36 m³·mol⁻¹	ChemAxon
Polarizability	87.44 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	splash10-014i-0322229000-fc89c83f31f3aedbbcd9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0043-0659582000-a17b763c7dfff5f531a7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ls-1598771000-3d356bee0507ea10c4e2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000009000-5427430c2c7f4afe3a31	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000009000-699eab0e62e9d3dd8e2f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-0401029000-71e38709a4f6e483dddb	2015-09-15	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
MMDBr0006999	2-Octaprenyl-6-methoxyphenol	2-Octaprenyl-6-methoxy-1,4-benzoquinol	Not Available	VMH	30371894
MMDBr0008470	2-Octaprenyl-6-methoxyphenol	2-Octaprenyl-6-methoxy-1,4-benzoquinol	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	139	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	232	Human feces; Human pleural fluid plaque; Human ; Human subgingival plaque; Cattle ; Pig ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	99	Human feces; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human sputum; Human nasopharyngeal swab	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	2	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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440797

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 ]

Showing metabocard for 2-Octaprenyl-6-methoxyphenol (MMDBc0029797)

MOL for #<Metabolite:0x00005634c29b30a0>

3D MOL for #<Metabolite:0x00005634c29b30a0>

3D SDF for #<Metabolite:0x00005634c29b30a0>

3D-SDF for #<Metabolite:0x00005634c29b30a0>

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Structure for #<Metabolite:0x00005634c29b30a0>

3D Structure for #<Metabolite:0x00005634c29b30a0>