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Showing metabocard for 2-Methyl-2-phenoxypropanoic acid (HMDB0245216)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:18:31 UTC
Update Date2021-09-26 22:53:33 UTC
HMDB IDHMDB0245216
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-2-phenoxypropanoic acid
Description2-Methyl-2-phenoxypropanoic acid, also known as 2-phenoxy-2-methylpropionic acid or fibric acid, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review a significant number of articles have been published on 2-Methyl-2-phenoxypropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-2-phenoxypropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-2-phenoxypropanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245216 (2-Methyl-2-phenoxypropanoic acid)

  Mrv1652309112100182D          

 13 13  0  0  0  0            999 V2000
   -0.4125    1.7605    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
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    0.7145    2.0625    0.0000 O   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    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
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3D MOL for HMDB0245216 (2-Methyl-2-phenoxypropanoic acid)

HMDB0245216
     RDKit          3D
2-Methyl-2-phenoxypropanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.1995    0.7422   -1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    0.1626   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    1.0823    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    0.3154   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -0.0071   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    0.9030    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6493    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.5487    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -1.4789    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -1.1967   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -1.1627   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -2.1902   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -1.2764    0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.9948   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    0.0286   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.6589   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    2.1073    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.1580    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    0.6384    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.8513    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    1.3863    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.7771    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -2.4325    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -1.9216   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -0.6865   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0245216 (2-Methyl-2-phenoxypropanoic acid)

  Mrv1652309112100182D          

 13 13  0  0  0  0            999 V2000
   -0.4125    1.7605    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
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    0.7145    2.0625    0.0000 O   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    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245216

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)

> <INCHI_KEY>
ILPUOPPYSQEBNJ-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.203

> <EXACT_MASS>
180.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.50237311942107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2-phenoxypropanoic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.2950879869999996

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.836416961143963

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917714383165084

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.81300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoxyisobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245216 (2-Methyl-2-phenoxypropanoic acid)

HMDB0245216
     RDKit          3D
2-Methyl-2-phenoxypropanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.1995    0.7422   -1.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    0.1626   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    1.0823    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    0.3154   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -0.0071   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    0.9030    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6493    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.5487    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -1.4789    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -1.1967   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -1.1627   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -2.1902   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -1.2764    0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    0.9948   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    0.0286   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.6589   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    2.1073    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    1.1580    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    0.6384    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.8513    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    1.3863    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.7771    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -2.4325    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -1.9216   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -0.6865   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0245216 (2-Methyl-2-phenoxypropanoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+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   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0245216 (2-Methyl-2-phenoxypropanoic acid)

COMPND    HMDB0245216
HETATM    1  C1  UNL     1      -2.199   0.742  -1.682  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.368   0.163  -0.524  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.623   1.082   0.687  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.050   0.315  -0.872  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.105  -0.007  -0.256  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.681   0.903   0.615  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.858   0.649   1.280  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.506  -0.549   1.089  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.960  -1.479   0.228  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.763  -1.197  -0.437  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.853  -1.163  -0.169  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.159  -2.190  -0.150  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.213  -1.276   0.175  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.212   0.995  -1.372  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.129   0.029  -2.519  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.670   1.659  -1.990  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.270   2.107   0.474  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.735   1.158   0.812  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.196   0.638   1.590  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.187   1.851   0.779  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.279   1.386   1.954  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.439  -0.777   1.603  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.440  -2.432   0.052  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.344  -1.922  -1.115  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.884  -0.686  -0.254  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   11
CONECT    3   17   18   19
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   24
CONECT   11   12   12   13
CONECT   13   25
END
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SMILES for HMDB0245216 (2-Methyl-2-phenoxypropanoic acid)

CC(C)(OC1=CC=CC=C1)C(O)=O
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INCHI for HMDB0245216 (2-Methyl-2-phenoxypropanoic acid)

InChI=1S/C10H12O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-2-phenoxypropanoateGenerator
2-Phenoxy-2-methylpropionic acidHMDB
Fibric acidHMDB
Methyl-2-phenoxypropanoic acidHMDB
Phenoxyisobutyric acidHMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.203
Monoisotopic Molecular Weight180.078644246
IUPAC Name2-methyl-2-phenoxypropanoic acid
Traditional Namephenoxyisobutyric acid
CAS Registry NumberNot Available
SMILES
CC(C)(OC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C10H12O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
InChI KeyILPUOPPYSQEBNJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentPhenoxyacetic acid derivatives
Alternative Parents
Substituents
  • Phenoxyacetate
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID63524
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70343
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]