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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:53:30 UTC

Update Date

2023-02-21 17:26:56 UTC

HMDB ID

HMDB0039428

Secondary Accession Numbers

HMDB39428

Metabolite Identification

Common Name

2-Methoxy-3-(4-methoxyphenyl)propanoic acid

Description

2-Methoxy-3-(4-methoxyphenyl)propanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 2-Methoxy-3-(4-methoxyphenyl)propanoic acid has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 2-methoxy-3-(4-methoxyphenyl)propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methoxy-3-(4-methoxyphenyl)propanoic acid.

Structure

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

HMDB0039428
     RDKit          3D
2-Methoxy-3-(4-methoxyphenyl)propanoic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6146   -1.1781    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.8890    1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.3370    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.0210   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.5666   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.7814    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.3678   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    0.3687   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -0.4274   -1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -1.7699   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    1.1153   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.9815   -2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    1.9519   -0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    0.4265    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.1268    2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -2.2140    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -0.5176    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -1.0048    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.1374   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    0.8349   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.9298    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    2.1368   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.3254    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -2.2922   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.9556   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -2.1885   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    2.6796   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    0.5827    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -0.3811    3.1697 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv0541 05061311082D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    0.7145   -1.2375    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
    1.4289   -1.6500    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
    2.8579   -1.6500    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039428

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CC1=CC=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-9)7-10(15-2)11(12)13/h3-6,10H,7H2,1-2H3,(H,12,13)

> <INCHI_KEY>
OGJKUGGZOYNPSS-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.74350435979212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-3-(4-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.6699520876666671

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7784350497081336

> <JCHEM_PKA_STRONGEST_BASIC>
-4.103711202138417

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
54.673200000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-3-(4-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039428
     RDKit          3D
2-Methoxy-3-(4-methoxyphenyl)propanoic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6146   -1.1781    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.8890    1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.3370    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.0210   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.5666   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.7814    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.3678   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    0.3687   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -0.4274   -1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -1.7699   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    1.1153   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.9815   -2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    1.9519   -0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    0.4265    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.1268    2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -2.2140    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -0.5176    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -1.0048    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.1374   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    0.8349   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.9298    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    2.1368   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.3254    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -2.2922   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.9556   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -2.1885   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    2.6796   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    0.5827    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -0.3811    3.1697 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  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   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   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   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8   10                                                       
CONECT    8    3    4    7                                                  
CONECT    9    5    6   14                                                  
CONECT   10    7   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1    9                                                       
CONECT   15    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0039428
HETATM    1  C1  UNL     1       4.615  -1.178   1.121  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.432  -0.889   1.807  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.299  -0.337   1.269  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.157   0.021  -0.053  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.982   0.567  -0.494  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.101   0.781   0.351  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.308   1.368  -0.215  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.299   0.369  -0.745  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.800  -0.427  -1.753  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.737  -1.770  -1.419  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.508   1.115  -1.137  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.966   0.982  -2.284  1.00  0.00           O  
HETATM   13  O4  UNL     1      -4.120   1.952  -0.235  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.044   0.426   1.656  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.223  -0.127   2.123  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.697  -2.214   0.763  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.791  -0.518   0.246  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.505  -1.005   1.794  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.991  -0.137  -0.735  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.912   0.835  -1.546  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.831   1.930   0.599  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.102   2.137  -1.006  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.531  -0.325   0.117  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.316  -2.292  -2.326  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.001  -1.956  -0.615  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.732  -2.188  -1.230  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.775   2.680  -0.477  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.781   0.583   2.331  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.259  -0.381   3.170  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   14
CONECT    7    8   21   22
CONECT    8    9   11   23
CONECT    9   10
CONECT   10   24   25   26
CONECT   11   12   12   13
CONECT   13   27
CONECT   14   15   15   28
CONECT   15   29
END

HMDB0039428
     RDKit          3D
2-Methoxy-3-(4-methoxyphenyl)propanoic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6146   -1.1781    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.8890    1.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.3370    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.0210   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.5666   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.7814    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.3678   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    0.3687   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -0.4274   -1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -1.7699   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    1.1153   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.9815   -2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    1.9519   -0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    0.4265    1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.1268    2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -2.2140    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -0.5176    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -1.0048    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.1374   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    0.8349   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.9298    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    2.1368   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.3254    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -2.2922   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.9556   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -2.1885   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    2.6796   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    0.5827    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -0.3811    3.1697 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methoxy-3-(4-methoxyphenyl)propanoate	Generator
2,4'-Dimethoxyphloretate	Generator

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

2-methoxy-3-(4-methoxyphenyl)propanoic acid

Traditional Name

2-methoxy-3-(4-methoxyphenyl)propanoic acid

CAS Registry Number

87387-83-5

SMILES

COC(CC1=CC=C(OC)C=C1)C(O)=O

InChI Identifier

InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-9)7-10(15-2)11(12)13/h3-6,10H,7H2,1-2H3,(H,12,13)

InChI Key

OGJKUGGZOYNPSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039428)
Cytoplasm (HMDB: HMDB0039428)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039428)

Source

Exogenous

Food

Food (HMDB: HMDB0039428)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0039428)
Poaceae (HMDB: HMDB0039428)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039428)

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	4771 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.41 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.67	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.67 m³·mol⁻¹	ChemAxon
Polarizability	21.74 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]+	148.157	31661259
DarkChem	[M-H]-	148.483	31661259
DeepCCS	[M+H]+	145.031	30932474
DeepCCS	[M-H]-	141.204	30932474
DeepCCS	[M-2H]-	178.28	30932474
DeepCCS	[M+Na]+	153.819	30932474
AllCCS	[M+H]+	148.1	32859911
AllCCS	[M+H-H2O]+	144.1	32859911
AllCCS	[M+NH4]+	151.8	32859911
AllCCS	[M+Na]+	152.9	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	148.8	32859911
AllCCS	[M+HCOO]-	149.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-3-(4-methoxyphenyl)propanoic acid	COC(CC1=CC=C(OC)C=C1)C(O)=O	3024.4	Standard polar	33892256
2-Methoxy-3-(4-methoxyphenyl)propanoic acid	COC(CC1=CC=C(OC)C=C1)C(O)=O	1689.1	Standard non polar	33892256
2-Methoxy-3-(4-methoxyphenyl)propanoic acid	COC(CC1=CC=C(OC)C=C1)C(O)=O	1724.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-3-(4-methoxyphenyl)propanoic acid,1TMS,isomer #1	COC1=CC=C(CC(OC)C(=O)O[Si](C)(C)C)C=C1	1763.9	Semi standard non polar	33892256
2-Methoxy-3-(4-methoxyphenyl)propanoic acid,1TBDMS,isomer #1	COC1=CC=C(CC(OC)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2006.0	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-Methoxy-3-(4-methoxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-02h3-2900000000-b5f19584e50860fcecd5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00y3-9650000000-746725297accaadd7073	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 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-Methoxy-3-(4-methoxyphenyl)propanoic acid 10V, Positive-QTOF	splash10-03dl-0890000000-a7e9d102800fd60ebba2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 20V, Positive-QTOF	splash10-03xu-0920000000-23ac171e052831a7a4df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 40V, Positive-QTOF	splash10-001i-1900000000-3da3afc65889ba3d1e3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 10V, Negative-QTOF	splash10-0a4i-0390000000-6771674102bf6957e3de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 20V, Negative-QTOF	splash10-0aor-0920000000-6a783ad3603661fac321	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 40V, Negative-QTOF	splash10-0532-1900000000-2c5d681430131100cc36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 10V, Positive-QTOF	splash10-0329-0900000000-04578993f8b2e5d10f7a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 20V, Positive-QTOF	splash10-07pi-2900000000-01ddb7fc34413b037ce4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 40V, Positive-QTOF	splash10-0096-9700000000-2d7adef537a33c222451	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 10V, Negative-QTOF	splash10-0a4i-0960000000-c860c3fc0de73808419b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 20V, Negative-QTOF	splash10-05gr-5910000000-43c344d1443d668ef6ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-(4-methoxyphenyl)propanoic acid 40V, Negative-QTOF	splash10-0ac3-7900000000-f879dcdd9bb9fdc150be	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

Cytoplasm
Extracellular

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

FDB019023

KNApSAcK ID

Not Available

Chemspider ID

28943429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69053128

PDB ID

Not Available

ChEBI ID

174055

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1877291

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-Methoxy-3-(4-methoxyphenyl)propanoic acid (HMDB0039428)

MOL for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D MOL for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D SDF for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D-SDF for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

PDB for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D PDB for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

SMILES for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

INCHI for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

Structure for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D Structure for HMDB0039428 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra