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Showing metabocard for 3-Methylphenylacetic acid (HMDB0002222)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:42 UTC
Update Date2023-02-21 17:16:16 UTC
HMDB IDHMDB0002222
Secondary Accession Numbers
  • HMDB02222
Metabolite Identification
Common Name3-Methylphenylacetic acid
Description3-Methylphenylacetic acid, also known as m-methylphenylacetate or m-tolylacetic acid, belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. 3-Methylphenylacetic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-methylphenylacetic acid a potential biomarker for the consumption of these foods. 3-Methylphenylacetic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Methylphenylacetic acid.
Structure
Data?1676999776
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002222 (3-Methylphenylacetic acid)


  Mrv1652305261923582D          

 11 11  0  0  0  0            999 V2000
   27.0368   -3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7513   -4.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3224   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   -7.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3224   -5.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -7.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3224   -7.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -7.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0002222 (3-Methylphenylacetic acid)

HMDB0002222
     RDKit          3D
3-Methylphenylacetic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.7478   -1.1572    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.2414    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.0382   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    1.8628   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    1.4191   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    0.1300   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -0.3328   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -0.0388    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.5312    1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -0.3545    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.6704    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -0.6200    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.7011    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -1.9185    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.3800    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    2.8649   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    2.0599   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    0.1268   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.4497   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -1.2652    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.6633    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0002222 (3-Methylphenylacetic acid)


  Mrv1652305261923582D          

 11 11  0  0  0  0            999 V2000
   27.0368   -3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7513   -4.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3224   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   -7.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3224   -5.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -7.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3224   -7.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -7.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002222

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(CC(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

> <INCHI_KEY>
GJMPSRSMBJLKKB-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.932781072003067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-methylphenyl)acetic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.1244154946666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.690378075607591

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
42.406800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylphenylacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0002222 (3-Methylphenylacetic acid)

HMDB0002222
     RDKit          3D
3-Methylphenylacetic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.7478   -1.1572    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.2414    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.0382   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    1.8628   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    1.4191   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    0.1300   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -0.3328   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -0.0388    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.5312    1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -0.3545    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.6704    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -0.6200    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.7011    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -1.9185    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.3800    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    2.8649   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    2.0599   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    0.1268   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.4497   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -1.2652    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.6633    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0002222 (3-Methylphenylacetic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      50.469  -6.911   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      51.802  -9.221   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      49.135  -9.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.467 -13.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      50.469  -8.451   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      49.135 -10.761   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.801 -13.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.801 -11.531   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.469 -11.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.135 -13.841   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.469 -13.071   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5    6                                                       
CONECT    4    7                                                            
CONECT    5    1    2    3                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4    8   10                                                  
CONECT    8    6    7                                                       
CONECT    9    6   11                                                       
CONECT   10    7   11                                                       
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0002222 (3-Methylphenylacetic acid)

COMPND    HMDB0002222
HETATM    1  C1  UNL     1      -2.748  -1.157   0.844  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.726  -0.241   0.238  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.076   1.038  -0.136  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.105   1.863  -0.696  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.187   1.419  -0.877  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.551   0.130  -0.503  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.947  -0.333  -0.705  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.772  -0.039   0.475  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.238   0.531   1.453  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.116  -0.355   0.578  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.433  -0.670   0.051  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.629  -0.620   1.187  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.214  -1.701   1.653  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.972  -1.919   0.064  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.090   1.380   0.008  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.359   2.865  -0.994  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.966   2.060  -1.318  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.335   0.127  -1.634  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.950  -1.450  -0.866  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.460  -1.265   0.836  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.168  -1.663   0.343  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7   11   11
CONECT    7    8   18   19
CONECT    8    9    9   10
CONECT   10   20
CONECT   11   21
END
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SMILES for HMDB0002222 (3-Methylphenylacetic acid)

CC1=CC(CC(O)=O)=CC=C1
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INCHI for HMDB0002222 (3-Methylphenylacetic acid)

InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Tolylacetic acidChEBI
m-Methylphenylacetic acidChEBI
m-Tolylacetic acidChEBI
3-TolylacetateGenerator
m-MethylphenylacetateGenerator
m-TolylacetateGenerator
3-MethylphenylacetateGenerator
(3-Methylphenyl)acetateHMDB
(3-Methylphenyl)acetic acidHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name2-(3-methylphenyl)acetic acid
Traditional Name3-methylphenylacetic acid
CAS Registry Number621-36-3
SMILES
CC1=CC(CC(O)=O)=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChI KeyGJMPSRSMBJLKKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Monocarboxylic acid or derivatives
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point62 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4065 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.95HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.54 g/LALOGPS
logP2.11ALOGPS
logP2.12ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.41 m³·mol⁻¹ChemAxon
Polarizability15.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.98531661259
DarkChem[M-H]-129.17731661259
DeepCCS[M+H]+132.66430932474
DeepCCS[M-H]-129.16930932474
DeepCCS[M-2H]-166.56430932474
DeepCCS[M+Na]+142.01430932474
AllCCS[M+H]+130.432859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+134.732859911
AllCCS[M+Na]+135.932859911
AllCCS[M-H]-129.732859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-132.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.9 minutes32390414
Predicted by Siyang on May 30, 202212.3534 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.98 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid35.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1561.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid406.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid156.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid255.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid197.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid515.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid522.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1051.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid449.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1254.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid299.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid365.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate408.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA276.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water95.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylphenylacetic acidCC1=CC(CC(O)=O)=CC=C12545.1Standard polar33892256
3-Methylphenylacetic acidCC1=CC(CC(O)=O)=CC=C11318.8Standard non polar33892256
3-Methylphenylacetic acidCC1=CC(CC(O)=O)=CC=C11379.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylphenylacetic acid,1TMS,isomer #1CC1=CC=CC(CC(=O)O[Si](C)(C)C)=C11399.5Semi standard non polar33892256
3-Methylphenylacetic acid,1TBDMS,isomer #1CC1=CC=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=C11612.7Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022916
KNApSAcK IDNot Available
Chemspider ID11623
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6557
PubChem Compound12121
PDB IDNot Available
ChEBI ID88356
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1257321
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. BERNHARD K, VIRET R: [Further studies on the metabolic behavior of some aromatic and hydroaromatic mono- and dicarboxylic acids]. Hoppe Seylers Z Physiol Chem. 1958;310(1-2):37-43. [PubMed:13548876 ]
  2. Nomeir AA, Abou-Donia MB: High-performance liquid chromatographic analysis on radial compression column of the neurotoxic tri-o-cresyl phosphate and metabolites. Anal Biochem. 1983 Dec;135(2):296-303. [PubMed:6660505 ]