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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:56:07 UTC

Update Date

2023-02-21 17:30:13 UTC

HMDB ID

HMDB0060737

Secondary Accession Numbers

HMDB60737

Metabolite Identification

Common Name

3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid

Description

3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic 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. 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This property is significant in that it allows a greater proportion of peripheral levodopa to cross the blood brain barrier for central nervous system effect. Carbidopa (Lodosyn) is a drug given to people with Parkinson's disease in order to inhibit peripheral metabolism of levodopa. 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid is a metabolite of carbidopa.

Structure

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

HMDB0060737
     RDKit          3D
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.0540   -1.5925    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.2462    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.4070    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -0.2010   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.4565   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.2670   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.1525    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.7037    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.9307   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.8553    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.6963   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.7595   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    2.4000   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    1.7115   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    2.3557   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.7232    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -1.9131    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -2.2977    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -1.2199    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    0.1639   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.3253   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    0.8715    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -1.7583    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.7942    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.1669    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    0.1138   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.3004   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    3.4299   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    1.8741    0.3096 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

  Mrv0541 07041311562D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    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    0.0000    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
    0.7145   -1.2375    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   -1.6500    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
    0.0000    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060737

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CC(C)C(O)=O)=C1

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

> <INCHI_KEY>
XUQXZROVMZNKPO-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.32008024048722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
2.137312461333333

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.946325202388843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.016438355425484

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8921322168346135

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
54.985200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060737
     RDKit          3D
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.0540   -1.5925    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.2462    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.4070    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -0.2010   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.4565   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.2670   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.1525    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.7037    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.9307   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.8553    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.6963   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.7595   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    2.4000   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    1.7115   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    2.3557   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.7232    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -1.9131    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -2.2977    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -1.2199    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    0.1639   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.3253   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    0.8715    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -1.7583    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.7942    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.1669    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    0.1138   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.3004   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    3.4299   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    1.8741    0.3096 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   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       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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   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       0.000   1.540   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   15                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    7    8                                                       
CONECT    6    8   10                                                       
CONECT    7    1    5   11                                                  
CONECT    8    3    5    6                                                  
CONECT    9    4   10   12                                                  
CONECT   10    6    9   15                                                  
CONECT   11    7   13   14                                                  
CONECT   12    9                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0060737
HETATM    1  C1  UNL     1      -3.054  -1.592   1.071  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.247  -0.246   0.660  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.187   0.407   0.045  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.970  -0.201  -0.176  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.085   0.457  -0.791  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.334  -0.267  -0.982  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.315  -0.153   0.141  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.651  -0.704   1.385  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.542  -0.931  -0.144  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.872  -1.855   0.636  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.357  -0.696  -1.231  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.165   1.760  -1.167  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.367   2.400  -0.963  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.384   1.711  -0.350  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.620   2.356  -0.135  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.116  -1.723   1.653  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.877  -1.913   1.752  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.065  -2.298   0.220  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.840  -1.220   0.141  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.840   0.164  -1.896  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.135  -1.325  -1.244  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.627   0.872   0.368  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.345  -1.758   1.124  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.371  -0.794   2.212  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.729  -0.167   1.630  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.945   0.114  -1.340  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.636   2.300  -1.648  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.513   3.430  -1.278  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.378   1.874   0.310  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   12   12
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   10   11
CONECT   11   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   29
END

HMDB0060737
     RDKit          3D
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.0540   -1.5925    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.2462    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.4070    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -0.2010   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.4565   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.2670   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.1525    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.7037    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.9307   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.8553    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.6963   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.7595   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    2.4000   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    1.7115   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    2.3557   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.7232    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -1.9131    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -2.2977    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -1.2199    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    0.1639   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.3253   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    0.8715    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -1.7583    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.7942    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.1669    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    0.1138   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.3004   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    3.4299   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    1.8741    0.3096 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionate	Generator
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropanoate	Generator

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CC(C)C(O)=O)=C1

InChI Identifier

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

InChI Key

XUQXZROVMZNKPO-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
Methoxyphenol
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060737)

Organ

Kidney (HMDB: HMDB0060737)
Liver (HMDB: HMDB0060737)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060737)

Cellular substructure

Cytoplasm (HMDB: HMDB0060737)
Membrane (HMDB: HMDB0060737)

Source

Endogenous

Endogenous (HMDB: HMDB0060737)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	1.61	ALOGPS
logP	2.14	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.99 m³·mol⁻¹	ChemAxon
Polarizability	21.32 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]+	150.525	31661259
DarkChem	[M-H]-	149.76	31661259
DeepCCS	[M+H]+	149.497	30932474
DeepCCS	[M-H]-	147.139	30932474
DeepCCS	[M-2H]-	181.406	30932474
DeepCCS	[M+Na]+	156.5	30932474
AllCCS	[M+H]+	146.4	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	150.2	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid	COC1=C(O)C=CC(CC(C)C(O)=O)=C1	3286.1	Standard polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid	COC1=C(O)C=CC(CC(C)C(O)=O)=C1	1810.9	Standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid	COC1=C(O)C=CC(CC(C)C(O)=O)=C1	1804.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid,1TMS,isomer #1	COC1=CC(CC(C)C(=O)O)=CC=C1O[Si](C)(C)C	1880.7	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid,1TMS,isomer #2	COC1=CC(CC(C)C(=O)O[Si](C)(C)C)=CC=C1O	1816.8	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid,2TMS,isomer #1	COC1=CC(CC(C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1888.4	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid,1TBDMS,isomer #1	COC1=CC(CC(C)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2127.5	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid,1TBDMS,isomer #2	COC1=CC(CC(C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2078.7	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid,2TBDMS,isomer #1	COC1=CC(CC(C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2374.6	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 - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03y0-1900000000-9b440136bfce189fc964	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0079-9174000000-e0bf4b461865e96cc510	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic 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 - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 10V, Positive-QTOF	splash10-03di-1980000000-ce7d05afd8a64f6d90e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 20V, Positive-QTOF	splash10-02tl-1910000000-cbded35962fd2dd59ab0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 40V, Positive-QTOF	splash10-0f84-6900000000-50b758e2aef7f54bab02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 10V, Negative-QTOF	splash10-0a4i-0190000000-dafb363bcbeca2aaddcc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 20V, Negative-QTOF	splash10-0aor-1940000000-edb012ee1e99fa9a8d4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 40V, Negative-QTOF	splash10-00dm-7900000000-866d25154128505b5c65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 10V, Positive-QTOF	splash10-03dr-0940000000-7eb0b41967944ea7717e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 20V, Positive-QTOF	splash10-0a4r-1900000000-adb49206ffddf22af5dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 40V, Positive-QTOF	splash10-0a4r-6900000000-97def162d5e4bb721911	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 10V, Negative-QTOF	splash10-0a4i-1490000000-9c85a98a6857d4c527c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 20V, Negative-QTOF	splash10-00di-1910000000-8461068efa81acb3bc53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid 40V, Negative-QTOF	splash10-0ab9-3950000000-28fe8e0e759b395b0d08	2021-10-12	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
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24972323

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

Not Available

Showing metabocard for 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid (HMDB0060737)

MOL for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

3D MOL for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

3D SDF for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

3D-SDF for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

PDB for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

3D PDB for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

SMILES for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

INCHI for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

Structure for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

3D Structure for HMDB0060737 (3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra