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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:56:04 UTC

Update Date

2021-09-14 14:57:12 UTC

HMDB ID

HMDB0060736

Secondary Accession Numbers

HMDB60736

Metabolite Identification

Common Name

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

Description

3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic 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-methyllactic 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-methyllactic acid is a metabolite of carbidopa.

Structure

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

HMDB0060736
     RDKit          3D
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.4250    0.8867    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -0.2547    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.5470    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.2601    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -0.0043   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.9240   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    0.6223    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -0.7342    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.7667    1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    1.6358    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    2.4347    1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    1.6691   -0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.1390   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.9325   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -1.6662   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.4840   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    1.7611    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605    1.0622    2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.7383    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    1.1425    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.9433   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.9759   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.7491    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.9826   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -1.5396    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.1096    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.5287   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.2997   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -2.8251   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -3.3030   -1.0101 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
  7 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
M  END


  Mrv0541 07041311562D          

 16 16  0  0  0  0            999 V2000
    0.4125   -2.3645    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
    0.0000    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
    0.7145   -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
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    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  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060736

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O5/c1-11(15,10(13)14)6-7-3-4-8(12)9(5-7)16-2/h3-5,12,15H,6H2,1-2H3,(H,13,14)

> <INCHI_KEY>
YNNLUYGFVUZDAD-UHFFFAOYSA-N

> <FORMULA>
C11H14O5

> <MOLECULAR_WEIGHT>
226.2259

> <EXACT_MASS>
226.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.243518904108317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1560261483333332

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.944007963855842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.435103136359041

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8897765094675636

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
56.616200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060736
     RDKit          3D
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.4250    0.8867    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -0.2547    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.5470    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.2601    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -0.0043   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.9240   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    0.6223    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -0.7342    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.7667    1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    1.6358    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    2.4347    1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    1.6691   -0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.1390   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.9325   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -1.6662   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.4840   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    1.7611    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605    1.0622    2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.7383    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    1.1425    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.9433   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.9759   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.7491    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.9826   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -1.5396    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.1096    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.5287   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.2997   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -2.8251   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -3.3030   -1.0101 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
  7 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  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       0.770  -4.414   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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       0.000   1.540   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       0.000  -3.080   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      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   16                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    7    9                                                       
CONECT    6    7   11                                                       
CONECT    7    3    5    6                                                  
CONECT    8    4    9   12                                                  
CONECT    9    5    8   16                                                  
CONECT   10   11   13   14                                                  
CONECT   11    1    6   10   15                                             
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0060736
HETATM    1  C1  UNL     1       3.425   0.887   2.004  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.446  -0.255   1.185  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.356  -0.547   0.341  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.245   0.260   0.287  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.159  -0.004  -0.534  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.956   0.924  -0.502  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.024   0.622   0.500  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.666  -0.734   0.273  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.583   0.767   1.802  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.099   1.636   0.289  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.489   2.435   1.149  1.00  0.00           O  
HETATM   12  O4  UNL     1      -3.692   1.669  -0.966  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.190  -1.139  -1.342  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.293  -1.933  -1.282  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.374  -1.666  -0.463  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.487  -2.484  -0.415  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.131   1.761   1.411  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.460   1.062   2.380  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.795   0.738   2.916  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.247   1.143   0.931  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.575   1.943  -0.290  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.429   0.976  -1.503  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.721  -0.749   0.668  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.740  -0.983  -0.790  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.139  -1.540   0.821  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.074   0.110   2.379  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.560   2.529  -1.502  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.667  -1.300  -1.955  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.315  -2.825  -1.920  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.490  -3.303  -1.010  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   20
CONECT    5    6   13   13
CONECT    6    7   21   22
CONECT    7    8    9   10
CONECT    8   23   24   25
CONECT    9   26
CONECT   10   11   11   12
CONECT   12   27
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16
CONECT   16   30
END

HMDB0060736
     RDKit          3D
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.4250    0.8867    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -0.2547    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.5470    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.2601    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -0.0043   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.9240   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    0.6223    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -0.7342    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.7667    1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    1.6358    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    2.4347    1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    1.6691   -0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.1390   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.9325   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -1.6662   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.4840   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    1.7611    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605    1.0622    2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.7383    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    1.1425    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.9433   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.9759   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.7491    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.9826   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -1.5396    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.1096    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.5287   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.2997   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -2.8251   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -3.3030   -1.0101 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
  7 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₁H₁₄O₅

Average Molecular Weight

226.2259

Monoisotopic Molecular Weight

226.084123558

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H14O5/c1-11(15,10(13)14)6-7-3-4-8(12)9(5-7)16-2/h3-5,12,15H,6H2,1-2H3,(H,13,14)

InChI Key

YNNLUYGFVUZDAD-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
Methoxybenzene
Phenol ether
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Alpha-hydroxy acid
Benzenoid
Monocyclic benzene moiety
Hydroxy acid
Tertiary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	2.07 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.16	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.62 m³·mol⁻¹	ChemAxon
Polarizability	22.24 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]+	155.339	31661259
DarkChem	[M-H]-	153.288	31661259
DeepCCS	[M+H]+	155.507	30932474
DeepCCS	[M-H]-	153.149	30932474
DeepCCS	[M-2H]-	186.036	30932474
DeepCCS	[M+Na]+	161.601	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	149.9	32859911
AllCCS	[M+Na-2H]-	150.4	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid	COC1=C(O)C=CC(CC(C)(O)C(O)=O)=C1	3454.8	Standard polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid	COC1=C(O)C=CC(CC(C)(O)C(O)=O)=C1	1947.4	Standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid	COC1=C(O)C=CC(CC(C)(O)C(O)=O)=C1	1902.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,1TMS,isomer #1	COC1=CC(CC(C)(O)C(=O)O)=CC=C1O[Si](C)(C)C	1950.4	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,1TMS,isomer #2	COC1=CC(CC(C)(O[Si](C)(C)C)C(=O)O)=CC=C1O	1991.5	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,1TMS,isomer #3	COC1=CC(CC(C)(O)C(=O)O[Si](C)(C)C)=CC=C1O	1910.5	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,2TMS,isomer #1	COC1=CC(CC(C)(O[Si](C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C	2026.1	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,2TMS,isomer #2	COC1=CC(CC(C)(O)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1967.0	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,2TMS,isomer #3	COC1=CC(CC(C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O	1976.4	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,3TMS,isomer #1	COC1=CC(CC(C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2014.2	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,1TBDMS,isomer #1	COC1=CC(CC(C)(O)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2222.2	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,1TBDMS,isomer #2	COC1=CC(CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	2249.3	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,1TBDMS,isomer #3	COC1=CC(CC(C)(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2189.5	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,2TBDMS,isomer #1	COC1=CC(CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2523.1	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,2TBDMS,isomer #2	COC1=CC(CC(C)(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2471.8	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,2TBDMS,isomer #3	COC1=CC(CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2476.5	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid,3TBDMS,isomer #1	COC1=CC(CC(C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2721.0	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 - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001c-2910000000-2ef0d12c73b3feeeab37	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid GC-MS (3 TMS) - 70eV, Positive	splash10-004i-9215400000-6fb4ac19206f468c8122	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic 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-methyllactic 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-methyllactic acid 10V, Positive-QTOF	splash10-057i-0970000000-a38cce5598bcfd1cb9b1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 20V, Positive-QTOF	splash10-052r-0910000000-ab6af907c4d95ba8f44f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 40V, Positive-QTOF	splash10-0abi-4900000000-66eff048acd2b4377ba2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 10V, Negative-QTOF	splash10-004r-9480000000-0aaa2749e192441ba2d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 20V, Negative-QTOF	splash10-003i-4900000000-db2b1bf235e5c2819cf4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 40V, Negative-QTOF	splash10-01bi-1900000000-b15fd6230932df3fcca2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 10V, Positive-QTOF	splash10-004i-0790000000-b733744c5f7ee8cfa553	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 20V, Positive-QTOF	splash10-0a4r-1900000000-4c7de8cec4f8d828f7fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 40V, Positive-QTOF	splash10-0a4i-7900000000-603788ade432d0c9df37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 10V, Negative-QTOF	splash10-01ti-6490000000-1ef18c632b11088cc40c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 20V, Negative-QTOF	splash10-00dr-9300000000-b3a0b5d3a2c816b0c1d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid 40V, Negative-QTOF	splash10-006x-8900000000-72c261dcd38a44e3411a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

13279657

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-methyllactic acid (HMDB0060736)

MOL for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

3D MOL for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

3D SDF for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

3D-SDF for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

PDB for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

3D PDB for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

SMILES for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

INCHI for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

Structure for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

3D Structure for HMDB0060736 (3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra