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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:20 UTC

Update Date

2023-02-21 17:19:42 UTC

HMDB ID

HMDB0030838

Secondary Accession Numbers

HMDB30838

Metabolite Identification

Common Name

Feniculin

Description

Feniculin belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Feniculin is found, on average, in the highest concentration within star anises (Illicium verum). Feniculin has also been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make feniculin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Feniculin.

Structure

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

HMDB0030838
     RDKit          3D
Feniculin
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.4253    0.2871   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -0.6717    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.9250    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.3884    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    0.3348   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.8789   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.7042    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.2671   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    1.2935    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -0.0629    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.3410   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.7465   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.7083    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.0364    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.5661    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    0.5512   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.0832   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    1.2690   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -1.2168    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -1.6977    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.5095   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.4534   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.9431   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.7723    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.8288    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    1.6000   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    0.3599   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    1.0294   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789   -1.7110   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -2.3592   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -2.0908    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -0.1885    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -1.1239    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END


  Mrv0541 05061305322D          

 15 15  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289    0.0000    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
    1.4289    0.8250    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
    1.4289    3.3000    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
    2.1434    3.7125    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
    0.7145    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
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030838

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/C1=CC=C(OCC=C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4-

> <INCHI_KEY>
JGELFJUQMIUNOO-PLNGDYQASA-N

> <FORMULA>
C14H18O

> <MOLECULAR_WEIGHT>
202.2921

> <EXACT_MASS>
202.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.6152022183091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.300157702666667

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.857531052651331

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
66.99920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030838
     RDKit          3D
Feniculin
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.4253    0.2871   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -0.6717    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.9250    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.3884    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    0.3348   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.8789   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.7042    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.2671   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    1.2935    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -0.0629    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.3410   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.7465   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.7083    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.0364    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.5661    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    0.5512   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.0832   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    1.2690   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -1.2168    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -1.6977    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.5095   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.4534   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.9431   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.7723    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.8288    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    1.6000   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    0.3599   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    1.0294   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789   -1.7110   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -2.3592   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -2.0908    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -0.1885    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -1.1239    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4   13                                                       
CONECT    6    8   13                                                       
CONECT    7    9   13                                                       
CONECT    8    6   14                                                       
CONECT    9    7   14                                                       
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12    2    3   10                                                  
CONECT   13    5    6    7                                                  
CONECT   14    8    9   15                                                  
CONECT   15   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0030838
HETATM    1  C1  UNL     1       5.425   0.287  -0.673  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.191  -0.672   0.398  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.019  -0.925   0.875  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.749  -0.388   0.510  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.470   0.335  -0.598  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.182   0.879  -0.816  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.145   0.704   0.079  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.046   1.267  -0.223  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.268   1.293   0.390  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.847  -0.063   0.493  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.022  -0.341  -0.087  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.741   0.746  -0.844  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.604  -1.708   0.018  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.456  -0.036   1.197  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.683  -0.566   1.425  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.552   0.551  -0.626  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.283  -0.083  -1.699  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.978   1.269  -0.430  1.00  0.00           H  
HETATM   19  H4  UNL     1       6.079  -1.217   0.826  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.021  -1.698   1.699  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.175   0.509  -1.386  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.999   1.453  -1.716  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.957   1.943  -0.230  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.273   1.772   1.400  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.333  -0.829   1.031  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.967   1.600  -0.161  1.00  0.00           H  
HETATM   27  H12 UNL     1      -5.716   0.360  -1.181  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.076   1.029  -1.671  1.00  0.00           H  
HETATM   29  H14 UNL     1      -5.679  -1.711  -0.182  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.040  -2.359  -0.693  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.375  -2.091   1.050  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.319  -0.189   1.936  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.855  -1.124   2.303  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   19
CONECT    3    4   20
CONECT    4    5    5   15
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   14
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26   27   28
CONECT   13   29   30   31
CONECT   14   15   15   32
CONECT   15   33
END

HMDB0030838
     RDKit          3D
Feniculin
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.4253    0.2871   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -0.6717    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.9250    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.3884    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    0.3348   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    0.8789   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.7042    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.2671   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    1.2935    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -0.0629    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.3410   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.7465   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.7083    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.0364    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.5661    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    0.5512   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.0832   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    1.2690   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -1.2168    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -1.6977    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.5095   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.4534   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.9431   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728    1.7723    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.8288    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    1.6000   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    0.3599   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    1.0294   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789   -1.7110   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -2.3592   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -2.0908    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -0.1885    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -1.1239    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈O

Average Molecular Weight

202.2921

Monoisotopic Molecular Weight

202.135765198

IUPAC Name

1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene

Traditional Name

1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene

CAS Registry Number

78259-41-3

SMILES

C\C=C/C1=CC=C(OCC=C(C)C)C=C1

InChI Identifier

InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4-

InChI Key

JGELFJUQMIUNOO-PLNGDYQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030838)
Cell membrane (HMDB: HMDB0030838)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030838)

Source

Endogenous

Endogenous (HMDB: HMDB0030838)

Plant

Plant (HMDB: HMDB0030838)

Exogenous

Food

Food (HMDB: HMDB0030838)

Herb and spice

Herb

Fennel (FooDB: FOOD00082)

Spice

Star anise (FooDB: FOOD00090)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	23.5 - 24.5 °C	Not Available
Boiling Point	313.68 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.56 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.842 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.76	ALOGPS
logP	4.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67 m³·mol⁻¹	ChemAxon
Polarizability	24.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	150.747	31661259
DarkChem	[M-H]-	149.347	31661259
DeepCCS	[M+H]+	152.646	30932474
DeepCCS	[M-H]-	150.288	30932474
DeepCCS	[M-2H]-	184.117	30932474
DeepCCS	[M+Na]+	158.921	30932474
AllCCS	[M+H]+	145.0	32859911
AllCCS	[M+H-H2O]+	141.0	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	151.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Feniculin	C\C=C/C1=CC=C(OCC=C(C)C)C=C1	2252.2	Standard polar	33892256
Feniculin	C\C=C/C1=CC=C(OCC=C(C)C)C=C1	1631.8	Standard non polar	33892256
Feniculin	C\C=C/C1=CC=C(OCC=C(C)C)C=C1	1644.8	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 - Feniculin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-1900000000-ec4e62e730102dac13e4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Feniculin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 10V, Positive-QTOF	splash10-0udi-2390000000-445b95096587048b42d5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 20V, Positive-QTOF	splash10-014i-9720000000-9a71abec22547cef62b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 40V, Positive-QTOF	splash10-014i-9500000000-6be35c1acc824dc3a62c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 10V, Negative-QTOF	splash10-0udi-0490000000-0f0cc3aec6efe0a07a44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 20V, Negative-QTOF	splash10-001i-1910000000-546d593d5de82042d777	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 40V, Negative-QTOF	splash10-001i-3900000000-2c76181845a3872f755b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 10V, Positive-QTOF	splash10-0ue9-4970000000-fdc810bb8eb5cebfb630	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 20V, Positive-QTOF	splash10-014i-9000000000-978d7a9457f521fa7c11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 40V, Positive-QTOF	splash10-00kf-9200000000-99cbd36374515fbb034a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 10V, Negative-QTOF	splash10-001i-0920000000-2aa429da21b79a0e945c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 20V, Negative-QTOF	splash10-001i-1910000000-c1b904438fde48ae1075	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feniculin 40V, Negative-QTOF	splash10-0159-2900000000-fdcce6776a49248a881a	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002794

KNApSAcK ID

Not Available

Chemspider ID

30776854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91746961

PDB ID

Not Available

ChEBI ID

168725

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1635151

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Feniculin (HMDB0030838)

MOL for HMDB0030838 (Feniculin)

3D MOL for HMDB0030838 (Feniculin)

3D SDF for HMDB0030838 (Feniculin)

3D-SDF for HMDB0030838 (Feniculin)

PDB for HMDB0030838 (Feniculin)

3D PDB for HMDB0030838 (Feniculin)

SMILES for HMDB0030838 (Feniculin)

INCHI for HMDB0030838 (Feniculin)

Structure for HMDB0030838 (Feniculin)

3D Structure for HMDB0030838 (Feniculin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra