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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:56 UTC

Update Date

2023-02-21 17:25:17 UTC

HMDB ID

HMDB0036226

Secondary Accession Numbers

HMDB36226

Metabolite Identification

Common Name

2,6-Dimethoxy-4-propylphenol

Description

2,6-Dimethoxy-4-propylphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,6-Dimethoxy-4-propylphenol is a phenolic tasting compound. 2,6-Dimethoxy-4-propylphenol has been detected, but not quantified in, fishes. This could make 2,6-dimethoxy-4-propylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Dimethoxy-4-propylphenol.

Structure

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

HMDB0036226
     RDKit          3D
2,6-Dimethoxy-4-propylphenol
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6744    0.4259   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.3859    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    0.1366    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.0192    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.1040    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -1.2080    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.3400    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -3.3916    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.1689   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.2744   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.9622   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    2.0259   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    3.2032   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    1.0492   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.2774   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.2067   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    1.5102   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.4367   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -0.2086    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.1774    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.4480    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -1.9148    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -4.3376    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -3.6172    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -3.1826    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    0.4925   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    3.7545   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    2.9408   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    3.8656   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    1.9711   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061308572D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.0000    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
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036226

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3

> <INCHI_KEY>
YHEWWEXPVKCVFY-UHFFFAOYSA-N

> <FORMULA>
C11H16O3

> <MOLECULAR_WEIGHT>
196.2429

> <EXACT_MASS>
196.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.61450934298984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-4-propylphenol

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.756896682333333

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.703545350783632

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601820135351216

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
55.20850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxy-4-propylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036226
     RDKit          3D
2,6-Dimethoxy-4-propylphenol
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6744    0.4259   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.3859    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    0.1366    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.0192    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.1040    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -1.2080    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.3400    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -3.3916    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.1689   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.2744   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.9622   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    2.0259   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    3.2032   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    1.0492   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.2774   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.2067   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    1.5102   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.4367   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -0.2086    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.1774    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.4480    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -1.9148    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -4.3376    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -3.6172    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -3.1826    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    0.4925   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    3.7545   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    2.9408   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    3.8656   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    1.9711   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    8    9                                                       
CONECT    7    8   10                                                       
CONECT    8    5    6    7                                                  
CONECT    9    6   11   13                                                  
CONECT   10    7   11   14                                                  
CONECT   11    9   10   12                                                  
CONECT   12   11                                                            
CONECT   13    2    9                                                       
CONECT   14    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0036226
HETATM    1  C1  UNL     1       2.674   0.426  -1.262  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.875  -0.386   0.015  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.926   0.137   1.079  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.519   0.019   0.660  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.222  -1.104   0.935  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.555  -1.208   0.535  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.304  -2.340   0.813  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.694  -3.392   1.491  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.145  -0.169  -0.150  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.490  -0.274  -0.554  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.413   0.962  -0.433  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.978   2.026  -1.121  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.271   3.203  -1.414  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.083   1.049  -0.024  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.683   0.277  -1.703  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.508   0.207  -1.949  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.784   1.510  -0.977  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.710  -1.437  -0.228  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.916  -0.209   0.354  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.229   1.177   1.317  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.091  -0.448   2.011  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.264  -1.915   1.478  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.283  -4.338   1.475  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.733  -3.617   0.947  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.465  -3.183   2.554  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.897   0.492  -1.050  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.968   3.754  -0.490  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.295   2.941  -1.912  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.824   3.866  -2.084  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.442   1.971  -0.278  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5   14
CONECT    5    6   22
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   23   24   25
CONECT    9   10   11
CONECT   10   26
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   27   28   29
CONECT   14   30
END

HMDB0036226
     RDKit          3D
2,6-Dimethoxy-4-propylphenol
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6744    0.4259   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.3859    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    0.1366    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.0192    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.1040    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -1.2080    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -2.3400    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -3.3916    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.1689   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.2744   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.9622   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    2.0259   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    3.2032   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    1.0492   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.2774   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.2067   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    1.5102   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.4367   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -0.2086    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.1774    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.4480    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -1.9148    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -4.3376    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -3.6172    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -3.1826    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    0.4925   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    3.7545   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    2.9408   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    3.8656   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    1.9711   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Dimethoxy-4-propyl-phenol	HMDB
4-Propyl-2,6-dimethoxyphenol	HMDB
4-Propylsyringol	HMDB
FEMA 3729	HMDB
Phenol, 2,6-dimethoxy-4-propyl	HMDB

Chemical Formula

C₁₁H₁₆O₃

Average Molecular Weight

196.2429

Monoisotopic Molecular Weight

196.109944378

IUPAC Name

2,6-dimethoxy-4-propylphenol

Traditional Name

2,6-dimethoxy-4-propylphenol

CAS Registry Number

6766-82-1

SMILES

CCCC1=CC(OC)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3

InChI Key

YHEWWEXPVKCVFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
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

Organoleptic effect

Odor

Phenolic

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036226)
Cell membrane (HMDB: HMDB0036226)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036226)

Source

Exogenous

Food

Food (HMDB: HMDB0036226)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Endogenous

Animal

Animal (HMDB: HMDB0036226)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036226)

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
Water Solubility	0.98 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.76	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.21 m³·mol⁻¹	ChemAxon
Polarizability	21.61 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]+	143.736	31661259
DarkChem	[M-H]-	144.408	31661259
DeepCCS	[M+H]+	145.163	30932474
DeepCCS	[M-H]-	141.336	30932474
DeepCCS	[M-2H]-	178.75	30932474
DeepCCS	[M+Na]+	154.289	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	148.0	32859911
AllCCS	[M+Na]+	149.1	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.9	32859911
AllCCS	[M+HCOO]-	147.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethoxy-4-propylphenol	CCCC1=CC(OC)=C(O)C(OC)=C1	2502.3	Standard polar	33892256
2,6-Dimethoxy-4-propylphenol	CCCC1=CC(OC)=C(O)C(OC)=C1	1577.1	Standard non polar	33892256
2,6-Dimethoxy-4-propylphenol	CCCC1=CC(OC)=C(O)C(OC)=C1	1605.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethoxy-4-propylphenol,1TMS,isomer #1	CCCC1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1	1598.7	Semi standard non polar	33892256
2,6-Dimethoxy-4-propylphenol,1TBDMS,isomer #1	CCCC1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	1834.3	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 - 2,6-Dimethoxy-4-propylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2900000000-518b42227e6c9adc64ee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethoxy-4-propylphenol GC-MS (1 TMS) - 70eV, Positive	splash10-0umr-7290000000-1ef96edc463c5f7218b2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethoxy-4-propylphenol 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 - 2,6-Dimethoxy-4-propylphenol 10V, Positive-QTOF	splash10-0002-0900000000-54a0d975bc842ddfd32b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 20V, Positive-QTOF	splash10-0002-2900000000-9dfac7da0866d22c7450	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 40V, Positive-QTOF	splash10-00kf-9400000000-c479d0c86ab72478baaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 10V, Negative-QTOF	splash10-0002-0900000000-c842ef87a6a0b09f08a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 20V, Negative-QTOF	splash10-0002-0900000000-ffba1c7003dec8e9992c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 40V, Negative-QTOF	splash10-0a4j-3900000000-cab5fff06c12905f2fad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 10V, Negative-QTOF	splash10-0002-0900000000-be98c24425dfaa2cd53f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 20V, Negative-QTOF	splash10-0002-1900000000-4d59a72cce0b9a6f6c7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 40V, Negative-QTOF	splash10-029j-4900000000-6a8a37bddfae0991ae70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 10V, Positive-QTOF	splash10-0002-0900000000-38b885e776a822ed8d01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 20V, Positive-QTOF	splash10-0002-0900000000-f442052b5f83fef0b0d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-propylphenol 40V, Positive-QTOF	splash10-00pl-9100000000-fb3ac24c47aab9d0cb60	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

FDB015084

KNApSAcK ID

Not Available

Chemspider ID

457716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

524975

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

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

Showing metabocard for 2,6-Dimethoxy-4-propylphenol (HMDB0036226)

MOL for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

3D MOL for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

3D SDF for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

3D-SDF for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

PDB for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

3D PDB for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

SMILES for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

INCHI for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

Structure for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

3D Structure for HMDB0036226 (2,6-Dimethoxy-4-propylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra