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Showing metabocard for 3,4-Dimethylbenzoic acid (HMDB0002237)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:43 UTC
Update Date2023-02-21 17:16:17 UTC
HMDB IDHMDB0002237
Secondary Accession Numbers
  • HMDB02237
Metabolite Identification
Common Name3,4-Dimethylbenzoic acid
Description3,4-Dimethylbenzoic acid belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. 3,4-Dimethylbenzoic acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and herbs and spices. This could make 3,4-dimethylbenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,4-Dimethylbenzoic acid.
Structure
Data?1676999777
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002237 (3,4-Dimethylbenzoic acid)

  Mrv1652304272018452D          

 11 11  0  0  0  0            999 V2000
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0002237 (3,4-Dimethylbenzoic acid)

HMDB0002237
     RDKit          3D
3,4-Dimethylbenzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.5891   -0.7441    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -0.5954    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.6635   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -1.4940   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.3229   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -0.1886   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.1687   -0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    1.0046    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    0.7118    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.6037    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.7313    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.0170    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -1.7555    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -0.7842   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.5769   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -2.3461   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    1.7389   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    1.6404    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    2.6728    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331    1.8254    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.7280    1.9888 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0002237 (3,4-Dimethylbenzoic acid)

  Mrv1652304272018452D          

 11 11  0  0  0  0            999 V2000
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002237

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)

> <INCHI_KEY>
OPVAJFQBSDUNQA-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.154861504340257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethylbenzoic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.657671502666666

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.265837741180977

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.39660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylbenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0002237 (3,4-Dimethylbenzoic acid)

HMDB0002237
     RDKit          3D
3,4-Dimethylbenzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.5891   -0.7441    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -0.5954    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.6635   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -1.4940   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.3229   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -0.1886   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.1687   -0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    1.0046    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    0.7118    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.6037    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.7313    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.0170    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -1.7555    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -0.7842   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.5769   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -2.3461   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    1.7389   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    1.6404    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    2.6728    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331    1.8254    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.7280    1.9888 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0002237 (3,4-Dimethylbenzoic acid)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    3    7                                                  
CONECT    7    2    5    6                                                  
CONECT    8    4    5    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0002237 (3,4-Dimethylbenzoic acid)

COMPND    HMDB0002237
HETATM    1  C1  UNL     1      -2.589  -0.744   0.167  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.128  -0.595   0.043  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.390  -1.663  -0.419  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.983  -1.494  -0.525  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.613  -0.323  -0.193  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.060  -0.189  -0.320  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.728  -1.169  -0.742  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.678   1.005   0.021  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.822   0.712   0.263  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.547   0.604   0.391  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.382   1.731   0.884  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.070  -0.017   0.821  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.766  -1.756   0.638  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.019  -0.784  -0.858  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.907  -2.577  -0.675  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.545  -2.346  -0.890  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.700   1.739  -0.665  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.302   1.640   0.529  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.805   2.673   0.643  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.333   1.825   0.347  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.493   1.728   1.989  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   10
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   17
CONECT    9   10   10   18
CONECT   10   11
CONECT   11   19   20   21
END
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SMILES for HMDB0002237 (3,4-Dimethylbenzoic acid)

CC1=C(C)C=C(C=C1)C(O)=O
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INCHI for HMDB0002237 (3,4-Dimethylbenzoic acid)

InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Carboxy-3,4-dimethylbenzeneChEBI
3,4-DimethylbenzoateGenerator
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name3,4-dimethylbenzoic acid
Traditional Name3,4-dimethylbenzoic acid
CAS Registry Number619-04-5
SMILES
CC1=C(C)C=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
InChI KeyOPVAJFQBSDUNQA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • O-xylene
  • Xylene
  • Benzoyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.13 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
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 IDFDB008869
KNApSAcK IDC00058147
Chemspider ID11576
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6565
PubChem Compound12073
PDB IDNot Available
ChEBI ID64818
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1183661
References
Synthesis ReferenceMizorogi, Tsutomu; Nakayama, Mikitake. Di- or trimethylbenzoic acid. Jpn. Tokkyo Koho (1971), 3 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kostrzewski P, Wiaderna-Brycht A, Czerski B: Biological monitoring of experimental human exposure to trimethylbenzene. Sci Total Environ. 1997 Jun 20;199(1-2):73-81. [PubMed:9200849 ]
  2. Kostrzewski P, Wiaderna-Brycht A, Czerski B: [Determination of dimethylbenzoic acid isomers in urine by gas chromatography]. Med Pr. 1994;45(1):37-44. [PubMed:8170375 ]