Showing metabocard for 2-Octaprenylphenol (MMDBc0029798)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:42:05 UTC
Update Date2022-08-31 17:17:23 UTC
Metabolite IDMMDBc0029798
Metabolite Identification
Common Name2-Octaprenylphenol
Description2-octaprenylphenol belongs to the class of Tetraterpenes. These are terpene molecules containing 10 consecutively linked isoprene units. (inferred from compound structure)2-octaprenylphenol is invovled in Ubiquinone and other terpenoid-quinone biosynthesis, and Biosynthesis of secondary metabolites. (KEGG)Octaprenylphenol is the CoQ biosynthetic intermediate found to accumulate in E. Coli. (PMID 10960098 )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecec17ed38>


  Mrv0541 02231216472D          

 47 47  0  0  0  0            999 V2000
   12.8605   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   19.3875    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
   11.4315   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   16.9125    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
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    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
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007fecec17ed38>

HMDB0304080
     RDKit          3D
2-octaprenylphenol
117117  0  0  0  0  0  0  0  0999 V2000
   15.1425   -0.4474   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2413    0.7489   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6100    1.8355    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    0.8435   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2378    2.0193   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    1.6968   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1140    0.7765   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774   -0.6339   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007fecec17ed38>


  Mrv0541 02231216472D          

 47 47  0  0  0  0            999 V2000
   12.8605   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   19.3875    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
   11.4315   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.9125    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
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    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
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    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
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    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
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    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
    0.0000    0.0000    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 C   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 44 45  1  0  0  0  0
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 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029798

> <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=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

> <INCHI_KEY>
VUNQJPPPTJIREN-CMAXTTDKSA-N

> <FORMULA>
C46H70O

> <MOLECULAR_WEIGHT>
639.0474

> <EXACT_MASS>
638.542666862

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.73086408456604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(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]phenol

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
15.016247418666664

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33350106421597

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008584217695039

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
218.8999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octaprenylphenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fecec17ed38>

HMDB0304080
     RDKit          3D
2-octaprenylphenol
117117  0  0  0  0  0  0  0  0999 V2000
   15.1425   -0.4474   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2413    0.7489   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6108    3.2780   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3217    3.7124   -1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9287   -1.2092   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3489    2.7216    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.5794    3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -0.3656    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    1.8387    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    2.2156    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.1408    3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    1.5145    3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120   -0.9361    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -2.1471    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.7581    4.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    0.2232    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -1.9645   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -1.9846    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -0.0591   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493    0.1795    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -2.4266   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -2.8185   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -3.6640   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5645   -0.6873   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -3.3072   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7090   -2.9595   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0624   -2.5273   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -1.2171   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7398   -2.4839    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8002   -1.3873    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5221   -0.9770    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4958    0.9407   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    0.8484    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7645    2.1328    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1014    0.8721    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1264    2.1283   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8257    4.1490   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5788    4.8708   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2264    4.5431   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 41  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 18 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 23 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 28 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 33 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 38107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 47117  1  0
M  END
Download

PDB for #<Metabolite:0x00007fecec17ed38>

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      24.006  38.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  36.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340  36.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673  36.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673  34.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  33.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  32.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  31.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  31.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  30.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  29.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  26.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671  22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   1.540   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END
Download

3D PDB for #<Metabolite:0x00007fecec17ed38>

COMPND    HMDB0304080
HETATM    1  C1  UNL     1      15.143  -0.447  -0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.241   0.749  -0.637  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.610   1.836   0.296  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.096   0.843  -1.328  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.238   2.019  -1.136  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.920   1.697  -0.522  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.114   0.777  -1.332  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.477  -0.634  -1.630  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.924   1.206  -1.810  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.023   0.405  -2.626  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.691   0.189  -1.951  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.850  -0.535  -0.658  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.587   0.009   0.484  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.274  -1.740  -0.503  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.437  -2.445   0.765  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.229  -2.865   1.498  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.276  -1.867   1.952  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.563  -0.750   2.877  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.993  -1.929   1.529  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.956  -0.977   1.928  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.226  -0.278   0.833  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.230   0.622   1.468  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.625   1.739   2.349  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.095   0.448   1.244  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.068   1.371   1.900  1.00  0.00           C  
HETATM   26  C26 UNL     1      -3.018   0.685   2.829  1.00  0.00           C  
HETATM   27  C27 UNL     1      -3.936  -0.215   2.131  1.00  0.00           C  
HETATM   28  C28 UNL     1      -4.854  -1.065   2.948  1.00  0.00           C  
HETATM   29  C29 UNL     1      -4.015  -0.339   0.832  1.00  0.00           C  
HETATM   30  C30 UNL     1      -5.004  -1.310   0.264  1.00  0.00           C  
HETATM   31  C31 UNL     1      -6.028  -0.595  -0.571  1.00  0.00           C  
HETATM   32  C32 UNL     1      -6.976  -1.631  -1.100  1.00  0.00           C  
HETATM   33  C33 UNL     1      -6.454  -2.711  -1.949  1.00  0.00           C  
HETATM   34  C34 UNL     1      -8.252  -1.510  -0.757  1.00  0.00           C  
HETATM   35  C35 UNL     1      -9.228  -2.497  -1.247  1.00  0.00           C  
HETATM   36  C36 UNL     1     -10.315  -1.748  -2.007  1.00  0.00           C  
HETATM   37  C37 UNL     1     -10.922  -0.818  -0.994  1.00  0.00           C  
HETATM   38  C38 UNL     1     -11.533  -1.404   0.208  1.00  0.00           C  
HETATM   39  C39 UNL     1     -10.938   0.501  -1.133  1.00  0.00           C  
HETATM   40  C40 UNL     1     -11.550   1.359  -0.099  1.00  0.00           C  
HETATM   41  C41 UNL     1     -12.706   2.148  -0.578  1.00  0.00           C  
HETATM   42  C42 UNL     1     -14.000   1.749  -0.239  1.00  0.00           C  
HETATM   43  C43 UNL     1     -15.107   2.442  -0.656  1.00  0.00           C  
HETATM   44  C44 UNL     1     -14.995   3.569  -1.431  1.00  0.00           C  
HETATM   45  C45 UNL     1     -13.720   3.997  -1.788  1.00  0.00           C  
HETATM   46  C46 UNL     1     -12.611   3.278  -1.354  1.00  0.00           C  
HETATM   47  O1  UNL     1     -11.322   3.712  -1.716  1.00  0.00           O  
HETATM   48  H1  UNL     1      14.929  -1.209  -0.029  1.00  0.00           H  
HETATM   49  H2  UNL     1      14.892  -0.918  -1.782  1.00  0.00           H  
HETATM   50  H3  UNL     1      16.193  -0.165  -0.686  1.00  0.00           H  
HETATM   51  H4  UNL     1      13.780   2.009   0.998  1.00  0.00           H  
HETATM   52  H5  UNL     1      14.775   2.809  -0.246  1.00  0.00           H  
HETATM   53  H6  UNL     1      15.553   1.552   0.845  1.00  0.00           H  
HETATM   54  H7  UNL     1      12.833   0.052  -2.047  1.00  0.00           H  
HETATM   55  H8  UNL     1      12.024   2.449  -2.160  1.00  0.00           H  
HETATM   56  H9  UNL     1      12.783   2.824  -0.564  1.00  0.00           H  
HETATM   57  H10 UNL     1      10.355   2.669  -0.372  1.00  0.00           H  
HETATM   58  H11 UNL     1      11.039   1.321   0.537  1.00  0.00           H  
HETATM   59  H12 UNL     1       9.520  -1.223  -1.425  1.00  0.00           H  
HETATM   60  H13 UNL     1      11.206  -1.060  -0.902  1.00  0.00           H  
HETATM   61  H14 UNL     1      10.756  -0.841  -2.656  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.642   2.241  -1.556  1.00  0.00           H  
HETATM   63  H16 UNL     1       8.430  -0.598  -2.936  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.778   0.910  -3.612  1.00  0.00           H  
HETATM   65  H18 UNL     1       5.985  -0.376  -2.598  1.00  0.00           H  
HETATM   66  H19 UNL     1       6.262   1.219  -1.771  1.00  0.00           H  
HETATM   67  H20 UNL     1       8.534  -0.469   0.720  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.883   0.017   1.368  1.00  0.00           H  
HETATM   69  H22 UNL     1       7.792   1.103   0.337  1.00  0.00           H  
HETATM   70  H23 UNL     1       5.689  -2.219  -1.280  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.971  -3.420   0.487  1.00  0.00           H  
HETATM   72  H25 UNL     1       7.187  -1.971   1.444  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.697  -3.661   0.894  1.00  0.00           H  
HETATM   74  H27 UNL     1       5.594  -3.468   2.393  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.381   0.213   2.362  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.907  -0.763   3.778  1.00  0.00           H  
HETATM   77  H30 UNL     1       5.609  -0.738   3.244  1.00  0.00           H  
HETATM   78  H31 UNL     1       2.722  -2.734   0.854  1.00  0.00           H  
HETATM   79  H32 UNL     1       1.164  -1.534   2.517  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.315  -0.209   2.647  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.697  -1.055   0.239  1.00  0.00           H  
HETATM   82  H35 UNL     1       1.876   0.265   0.134  1.00  0.00           H  
HETATM   83  H36 UNL     1       1.726   1.713   2.571  1.00  0.00           H  
HETATM   84  H37 UNL     1       0.349   2.722   1.894  1.00  0.00           H  
HETATM   85  H38 UNL     1       0.146   1.579   3.340  1.00  0.00           H  
HETATM   86  H39 UNL     1      -1.377  -0.366   0.604  1.00  0.00           H  
HETATM   87  H40 UNL     1      -2.703   1.839   1.092  1.00  0.00           H  
HETATM   88  H41 UNL     1      -1.534   2.216   2.381  1.00  0.00           H  
HETATM   89  H42 UNL     1      -2.476   0.141   3.649  1.00  0.00           H  
HETATM   90  H43 UNL     1      -3.580   1.515   3.363  1.00  0.00           H  
HETATM   91  H44 UNL     1      -5.912  -0.936   2.682  1.00  0.00           H  
HETATM   92  H45 UNL     1      -4.536  -2.147   2.912  1.00  0.00           H  
HETATM   93  H46 UNL     1      -4.745  -0.758   4.003  1.00  0.00           H  
HETATM   94  H47 UNL     1      -3.446   0.223   0.118  1.00  0.00           H  
HETATM   95  H48 UNL     1      -4.408  -1.965  -0.435  1.00  0.00           H  
HETATM   96  H49 UNL     1      -5.431  -1.985   1.004  1.00  0.00           H  
HETATM   97  H50 UNL     1      -5.576  -0.059  -1.429  1.00  0.00           H  
HETATM   98  H51 UNL     1      -6.549   0.179   0.025  1.00  0.00           H  
HETATM   99  H52 UNL     1      -5.439  -2.427  -2.336  1.00  0.00           H  
HETATM  100  H53 UNL     1      -7.091  -2.819  -2.847  1.00  0.00           H  
HETATM  101  H54 UNL     1      -6.305  -3.664  -1.398  1.00  0.00           H  
HETATM  102  H55 UNL     1      -8.565  -0.687  -0.119  1.00  0.00           H  
HETATM  103  H56 UNL     1      -8.785  -3.307  -1.826  1.00  0.00           H  
HETATM  104  H57 UNL     1      -9.709  -2.959  -0.353  1.00  0.00           H  
HETATM  105  H58 UNL     1     -11.062  -2.527  -2.312  1.00  0.00           H  
HETATM  106  H59 UNL     1      -9.896  -1.217  -2.875  1.00  0.00           H  
HETATM  107  H60 UNL     1     -11.740  -2.484   0.005  1.00  0.00           H  
HETATM  108  H61 UNL     1     -10.800  -1.387   1.042  1.00  0.00           H  
HETATM  109  H62 UNL     1     -12.522  -0.977   0.479  1.00  0.00           H  
HETATM  110  H63 UNL     1     -10.496   0.941  -2.011  1.00  0.00           H  
HETATM  111  H64 UNL     1     -11.750   0.848   0.858  1.00  0.00           H  
HETATM  112  H65 UNL     1     -10.764   2.133   0.166  1.00  0.00           H  
HETATM  113  H66 UNL     1     -14.101   0.872   0.364  1.00  0.00           H  
HETATM  114  H67 UNL     1     -16.126   2.128  -0.391  1.00  0.00           H  
HETATM  115  H68 UNL     1     -15.826   4.149  -1.785  1.00  0.00           H  
HETATM  116  H69 UNL     1     -13.579   4.871  -2.391  1.00  0.00           H  
HETATM  117  H70 UNL     1     -11.226   4.543  -2.286  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4    4
CONECT    3   51   52   53
CONECT    4    5   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8    9    9
CONECT    8   59   60   61
CONECT    9   10   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   14   14
CONECT   13   67   68   69
CONECT   14   15   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   19   19
CONECT   18   75   76   77
CONECT   19   20   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   24   24
CONECT   23   83   84   85
CONECT   24   25   86
CONECT   25   26   87   88
CONECT   26   27   89   90
CONECT   27   28   29   29
CONECT   28   91   92   93
CONECT   29   30   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   34   34
CONECT   33   99  100  101
CONECT   34   35  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38   39   39
CONECT   38  107  108  109
CONECT   39   40  110
CONECT   40   41  111  112
CONECT   41   42   42   46
CONECT   42   43  113
CONECT   43   44   44  114
CONECT   44   45  115
CONECT   45   46   46  116
CONECT   46   47
CONECT   47  117
END
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SMILES for #<Metabolite:0x00007fecec17ed38>

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=CC=CC=C1O
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INCHI for #<Metabolite:0x00007fecec17ed38>

InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+
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Synonyms
ValueSource
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-octaenyl]phenolChEBI
2-all-trans-OctaprenylphenolChEBI
2-Octaprenyl phenolMeSH
Molecular FormulaC46H70O
Average Mass639.0474
Monoisotopic Mass638.542666862
IUPAC Name2-[(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]phenol
Traditional Name2-octaprenylphenol
CAS Registry Number42187-47-3
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=CC=CC=C1O
InChI Identifier
InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+
InChI KeyVUNQJPPPTJIREN-CMAXTTDKSA-N