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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:47:04 UTC

Update Date

2021-09-26 23:15:10 UTC

HMDB ID

HMDB0258347

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol

Description

(E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on (E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-4-(2-(5,6,7,8-tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0258347
     RDKit          3D
(E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenem...
 49 51  0  0  0  0  0  0  0  0999 V2000
    1.0567    0.1395   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.0458    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.1739    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   -0.1411    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -1.1364    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664   -1.1524    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.1407   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   -0.1722   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -1.3684   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    0.8573   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112121472D          

 23 25  0  0  0  0            999 V2000
   -1.4289   -2.4750    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
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    1.0416   -2.3784    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0258347

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=CC1=CC=C(CO)C=C1)C1=CC2=C(CCCC2(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O/c1-16(13-17-6-8-18(15-23)9-7-17)20-11-10-19-5-4-12-22(2,3)21(19)14-20/h6-11,13-14,23H,4-5,12,15H2,1-3H3

> <INCHI_KEY>
DYYLLTMYNNLNMB-UHFFFAOYSA-N

> <FORMULA>
C22H26O

> <MOLECULAR_WEIGHT>
306.449

> <EXACT_MASS>
306.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99939612717602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[2-(8,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenyl}methanol

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.884452111333332

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.006777235191112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795835637327407

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
99.1166

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)prop-1-en-1-yl]phenyl}methanol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258347
     RDKit          3D
(E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenem...
 49 51  0  0  0  0  0  0  0  0999 V2000
    1.0567    0.1395   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.0458    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.1739    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   -0.1411    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10                                                            
CONECT   12    2   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23                                                       
CONECT   23   22   12                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0258347
HETATM    1  C1  UNL     1       1.057   0.139  -1.222  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.943  -0.046   0.255  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.041  -0.174   0.970  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.382  -0.141   0.401  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.270  -1.136   0.733  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.566  -1.152   0.246  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.974  -0.141  -0.595  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.352  -0.172  -1.123  1.00  0.00           C  
HETATM    9  O1  UNL     1       7.995  -1.368  -0.920  1.00  0.00           O  
HETATM   10  C9  UNL     1       5.098   0.857  -0.933  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.801   0.859  -0.435  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.392  -0.064   0.848  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.620  -0.205   2.196  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.912  -0.219   2.736  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.007  -0.089   1.929  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.806   0.053   0.570  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.527   0.067   0.037  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.968   0.163  -0.348  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.497  -1.253  -0.608  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.496   0.758  -1.679  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.071   0.961   0.250  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.035   1.155   1.736  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.424  -0.064   2.436  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.940   1.208  -1.448  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.300  -0.490  -1.768  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.039  -0.231  -1.611  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.919  -0.313   2.049  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.009  -1.962   1.398  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.266  -1.936   0.506  1.00  0.00           H  
HETATM   30  H7  UNL     1       7.929   0.627  -0.585  1.00  0.00           H  
HETATM   31  H8  UNL     1       7.337   0.022  -2.222  1.00  0.00           H  
HETATM   32  H9  UNL     1       8.463  -1.471  -0.069  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.420   1.654  -1.597  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.149   1.681  -0.730  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.196  -0.311   2.894  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.076  -0.332   3.793  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.368   0.190  -1.033  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.607  -1.236  -0.615  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.178  -1.623  -1.605  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.167  -1.897   0.214  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.401   1.084  -2.235  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.806   1.576  -1.428  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.987  -0.029  -2.240  1.00  0.00           H  
HETATM   44  H21 UNL     1      -6.059   0.439   0.034  1.00  0.00           H  
HETATM   45  H22 UNL     1      -5.209   1.954  -0.267  1.00  0.00           H  
HETATM   46  H23 UNL     1      -6.068   1.360   2.085  1.00  0.00           H  
HETATM   47  H24 UNL     1      -4.361   2.017   1.952  1.00  0.00           H  
HETATM   48  H25 UNL     1      -4.431   0.215   3.528  1.00  0.00           H  
HETATM   49  H26 UNL     1      -4.973  -0.983   2.274  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   12
CONECT    3    4   27
CONECT    4    5    5   11
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   10
CONECT    8    9   30   31
CONECT    9   32
CONECT   10   11   11   33
CONECT   11   34
CONECT   12   13   13   17
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   23
CONECT   16   17   17   18
CONECT   17   37
CONECT   18   19   20   21
CONECT   19   38   39   40
CONECT   20   41   42   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   48   49
END

HMDB0258347
     RDKit          3D
(E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenem...
 49 51  0  0  0  0  0  0  0  0999 V2000
    1.0567    0.1395   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.0458    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.1739    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   -0.1411    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -1.1364    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664   -1.1524    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.1407   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   -0.1722   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -1.3684   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    0.8573   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009    0.8587   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.0637    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -0.2054    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -0.2187    2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.0894    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.0531    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    0.0673    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    0.1630   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -1.2531   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.7576   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.9610    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    1.1551    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241   -0.0644    2.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    1.2080   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.4903   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.2310   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -0.3131    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -1.9623    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -1.9364    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6271   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    0.0217   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4629   -1.4707   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    1.6539   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    1.6814   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.3115    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -0.3325    3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.1895   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069   -1.2364   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778   -1.6226   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -1.8968    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010    1.0840   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.5764   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -0.0290   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587    0.4393    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    1.9538   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677    1.3605    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    2.0174    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314    0.2154    3.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -0.9826    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 11  4  1  0
 17 12  1  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O

Average Molecular Weight

306.449

Monoisotopic Molecular Weight

306.198365457

IUPAC Name

{4-[2-(8,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenyl}methanol

Traditional Name

{4-[2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)prop-1-en-1-yl]phenyl}methanol

CAS Registry Number

Not Available

SMILES

CC(=CC1=CC=C(CO)C=C1)C1=CC2=C(CCCC2(C)C)C=C1

InChI Identifier

InChI=1S/C22H26O/c1-16(13-17-6-8-18(15-23)9-7-17)20-11-10-19-5-4-12-22(2,3)21(19)14-20/h6-11,13-14,23H,4-5,12,15H2,1-3H3

InChI Key

DYYLLTMYNNLNMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Tetralin
Styrene
Benzyl alcohol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.27	ALOGPS
logP	5.88	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	15.01	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.12 m³·mol⁻¹	ChemAxon
Polarizability	37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.628	30932474
DeepCCS	[M-H]-	175.27	30932474
DeepCCS	[M-2H]-	208.816	30932474
DeepCCS	[M+Na]+	184.043	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.03 minutes	32390414
Predicted by Siyang on May 30, 2022	22.7953 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3383.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	739.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	271.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	387.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	508.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1103.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1035.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2047.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	841.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2032.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	655.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	528.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	448.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	487.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol	CC(=CC1=CC=C(CO)C=C1)C1=CC2=C(CCCC2(C)C)C=C1	3419.9	Standard polar	33892256
(E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol	CC(=CC1=CC=C(CO)C=C1)C1=CC2=C(CCCC2(C)C)C=C1	2660.9	Standard non polar	33892256
(E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol	CC(=CC1=CC=C(CO)C=C1)C1=CC2=C(CCCC2(C)C)C=C1	2798.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-0290000000-0b0ce0b0906e98798133	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

131044

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol (HMDB0258347)

MOL for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

3D MOL for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

3D SDF for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

3D-SDF for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

PDB for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

3D PDB for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

SMILES for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

INCHI for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

Structure for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

3D Structure for HMDB0258347 ((E)-4-(2-(5,6,7,8-Tetrahydro-8,8-dimethyl-2-naphthalenyl)-1-propenyl)benzenemethanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra