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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:48:11 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034028

Secondary Accession Numbers

HMDB34028

Metabolite Identification

Common Name

2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone

Description

2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone has been detected, but not quantified in, root vegetables. This could make 2-(3,7-dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone.

Structure

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

HMDB0034028
     RDKit          3D
2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone
 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.0872    1.0940   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.3324   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    0.4948   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.5469    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -1.4038    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -2.4690    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.1797    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -0.1523    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.0012    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -0.4483    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -1.3926    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -1.9732    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.8519   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -1.5984   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.1528    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.5303   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -0.1020   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    1.9994   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.6883   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.8151   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    3.1247   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4072    1.1083    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.0192   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7526   -2.1185    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    0.3495    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947   -1.0384   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1421   -0.3633   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    2.4523   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    2.0465    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3724    3.0705    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    3.4322   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    3.8799   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307302D          

 22 22  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
   -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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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    2.0625    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034028

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C(C)=O)C(C\C=C(/C)CCC=C(C)C)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-16-11-17(21)12-18(22-5)19(16)15(4)20/h7,9,11-12,21H,6,8,10H2,1-5H3/b14-9+

> <INCHI_KEY>
JUCDMGAOGQOSAG-NTEUORMPSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.329494784577406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethan-1-one

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.457938021666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.156410148796354

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7680632199683926

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8849820256460825

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.95029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034028
     RDKit          3D
2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone
 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.0872    1.0940   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.3324   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    0.4948   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.5469    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -1.4038    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -2.4690    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.1797    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -0.1523    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.0012    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -0.4483    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -1.3926    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -1.9732    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.8519   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -1.5984   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.1528    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.5303   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -0.1020   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    1.9994   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.6883   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.8151   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    3.1247   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.7149   -1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749    0.0154   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2350    0.3495    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947   -1.0384   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5940    2.5086   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    3.0705    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    3.4322   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    3.8799   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 47  1  0
 21 48  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      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   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      -2.667   1.540   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   22                                                            
CONECT    6    7    8                                                       
CONECT    7    6   13                                                       
CONECT    8    6   14                                                       
CONECT    9   10   14                                                       
CONECT   10    9   16                                                       
CONECT   11   16   17                                                       
CONECT   12   17   18                                                       
CONECT   13    1    2    7                                                  
CONECT   14    3    8    9                                                  
CONECT   15    4   19   20                                                  
CONECT   16   10   11   19                                                  
CONECT   17   11   12   21                                                  
CONECT   18   12   19   22                                                  
CONECT   19   15   16   18                                                  
CONECT   20   15                                                            
CONECT   21   17                                                            
CONECT   22    5   18                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0034028
HETATM    1  C1  UNL     1      -6.087   1.094  -1.408  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.718   1.332  -1.189  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.024   0.495  -0.334  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.682  -0.547   0.281  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.029  -1.404   1.139  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.692  -2.469   1.770  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.691  -1.180   1.360  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.001  -0.152   0.765  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.582  -0.001   1.064  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.381  -0.448   0.073  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.275  -1.393   0.337  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.243  -1.973   1.700  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.272  -1.852  -0.695  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.691  -1.598  -0.166  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.883  -0.153   0.098  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.825   0.530  -0.527  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.726  -0.102  -1.510  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.991   1.999  -0.234  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.665   0.688  -0.083  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.009   1.815  -0.753  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.985   3.125  -0.064  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.474   1.715  -1.875  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.175   0.015  -1.726  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.384   1.761  -2.265  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.727   1.338  -0.554  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.738  -0.742   0.121  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.657  -2.586   1.576  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.177  -1.879   2.054  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.303  -0.429   2.074  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.407   1.108   1.213  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.397  -0.019  -0.917  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.945  -2.842   1.698  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.248  -2.406   1.949  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.615  -1.288   2.480  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.099  -1.377  -1.663  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.149  -2.956  -0.753  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.445  -2.026  -0.829  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.753  -2.119   0.811  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.235   0.349   0.820  1.00  0.00           H  
HETATM   40  H18 UNL     1       6.195  -1.038  -1.144  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.577   0.585  -1.738  1.00  0.00           H  
HETATM   42  H20 UNL     1       5.142  -0.363  -2.423  1.00  0.00           H  
HETATM   43  H21 UNL     1       3.972   2.452  -0.142  1.00  0.00           H  
HETATM   44  H22 UNL     1       5.429   2.047   0.790  1.00  0.00           H  
HETATM   45  H23 UNL     1       5.594   2.509  -0.993  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.372   3.071   0.971  1.00  0.00           H  
HETATM   47  H25 UNL     1      -0.911   3.432  -0.009  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.591   3.880  -0.631  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   26
CONECT    5    6    7    7
CONECT    6   27
CONECT    7    8   28
CONECT    8    9   19   19
CONECT    9   10   29   30
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   12   32   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   16   39
CONECT   16   17   18
CONECT   17   40   41   42
CONECT   18   43   44   45
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   46   47   48
END

HMDB0034028
     RDKit          3D
2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone
 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.0872    1.0940   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.3324   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    0.4948   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.5469    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -1.4038    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -2.4690    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.1797    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -0.1523    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.0012    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -0.4483    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -1.3926    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -1.9732    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.8519   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -1.5984   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -0.1528    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.5303   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -0.1020   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    1.9994   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.6883   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.8151   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    3.1247   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.7149   -1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749    0.0154   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3845    1.7613   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270    1.3384   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384   -0.7419    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -2.5855    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.8789    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -0.4291    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    1.1083    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.0192   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -2.8416    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -2.4062    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.2883    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -1.3771   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -2.9558   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -2.0256   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -2.1185    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    0.3495    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947   -1.0384   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.5848   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421   -0.3633   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    2.4523   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    2.0465    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    2.5086   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    3.0705    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    3.4322   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    3.8799   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyphenyl]ethanone, 9ci	HMDB

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.4079

Monoisotopic Molecular Weight

302.188194698

IUPAC Name

1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethan-1-one

Traditional Name

1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethanone

CAS Registry Number

121379-44-0

SMILES

COC1=C(C(C)=O)C(C\C=C(/C)CCC=C(C)C)=CC(O)=C1

InChI Identifier

InChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-16-11-17(21)12-18(22-5)19(16)15(4)20/h7,9,11-12,21H,6,8,10H2,1-5H3/b14-9+

InChI Key

JUCDMGAOGQOSAG-NTEUORMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aromatic monoterpenoid
Methoxyphenol
Monocyclic monoterpenoid
Monoterpenoid
Acetophenone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034028)
Cell membrane (HMDB: HMDB0034028)

Cellular substructure

Extracellular (HMDB: HMDB0034028)
Membrane (HMDB: HMDB0034028)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034028)

Source

Endogenous

Endogenous (HMDB: HMDB0034028)

Plant

Plant (HMDB: HMDB0034028)

Animal

Animal (HMDB: HMDB0034028)

Exogenous

Food

Food (HMDB: HMDB0034028)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034028)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034028)

Cellular process

Cell signaling (HMDB: HMDB0034028)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034028)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034028)

Nutrient

Nutrient (HMDB: HMDB0034028)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034028)

Emulsifier (HMDB: HMDB0034028)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 °C	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
Water Solubility	0.0036 g/L	ALOGPS
logP	4.49	ALOGPS
logP	4.46	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.95 m³·mol⁻¹	ChemAxon
Polarizability	35.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.88	31661259
DarkChem	[M-H]-	174.601	31661259
DeepCCS	[M+H]+	184.89	30932474
DeepCCS	[M-H]-	182.532	30932474
DeepCCS	[M-2H]-	215.921	30932474
DeepCCS	[M+Na]+	191.148	30932474
AllCCS	[M+H]+	175.4	32859911
AllCCS	[M+H-H2O]+	172.2	32859911
AllCCS	[M+NH4]+	178.5	32859911
AllCCS	[M+Na]+	179.3	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	179.6	32859911
AllCCS	[M+HCOO]-	180.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone	COC1=C(C(C)=O)C(C\C=C(/C)CCC=C(C)C)=CC(O)=C1	3343.6	Standard polar	33892256
2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone	COC1=C(C(C)=O)C(C\C=C(/C)CCC=C(C)C)=CC(O)=C1	2288.8	Standard non polar	33892256
2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone	COC1=C(C(C)=O)C(C\C=C(/C)CCC=C(C)C)=CC(O)=C1	2454.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC(C/C=C(\C)CCC=C(C)C)=C1C(C)=O	2410.3	Semi standard non polar	33892256
2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C/C=C(\C)CCC=C(C)C)=C1C(C)=O	2627.8	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 - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-4290000000-424592b126e95be666a3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-7129000000-4d63bc4e48e0d035f45a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 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 - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 10V, Positive-QTOF	splash10-0udi-0369000000-e4921474d403fbfd748c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 20V, Positive-QTOF	splash10-0g4i-5972000000-012ec183277698f78d77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 40V, Positive-QTOF	splash10-0gb9-9430000000-879161a2dec6dddb0f03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 10V, Negative-QTOF	splash10-0udi-0019000000-9f2e36da1df3eec3bee7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 20V, Negative-QTOF	splash10-0udi-0089000000-ca9b28fa8f91bcf44d76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 40V, Negative-QTOF	splash10-0aou-1090000000-3e3b2cb6f44e8a5145d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 10V, Positive-QTOF	splash10-0ufr-1937000000-271874b31d0100228da4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 20V, Positive-QTOF	splash10-01ta-2920000000-9c882120b825bdfacf3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 40V, Positive-QTOF	splash10-01ox-9530000000-86e3a3f21e214b1cdecd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 10V, Negative-QTOF	splash10-0udi-0009000000-4360bacaf95498925fe5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 20V, Negative-QTOF	splash10-0udi-0369000000-f9b2ab721ebb72556973	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone 40V, Negative-QTOF	splash10-0002-0290000000-b122eaa631f6463d481d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB012267

KNApSAcK ID

C00056652

Chemspider ID

30777039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14236605

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone (HMDB0034028)

MOL for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

3D MOL for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

3D SDF for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

3D-SDF for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

PDB for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

3D PDB for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

SMILES for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

INCHI for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

Structure for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

3D Structure for HMDB0034028 (2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra