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Showing metabocard for 3,5-Dimethylbenzoic acid (HMDB0246063)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:06:10 UTC
Update Date2021-09-26 22:54:55 UTC
HMDB IDHMDB0246063
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dimethylbenzoic acid
Description3,5-Dimethylbenzoic acid, also known as mesitylenic acid or mesitylenate, 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. Based on a literature review a small amount of articles have been published on 3,5-Dimethylbenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dimethylbenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dimethylbenzoic 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 HMDB0246063 (3,5-Dimethylbenzoic acid)

  Mrv1652309112101062D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
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3D MOL for HMDB0246063 (3,5-Dimethylbenzoic acid)

HMDB0246063
     RDKit          3D
3,5-Dimethylbenzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.5912   -2.3305    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.1351    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.2535    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.1331   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.2727   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.1013   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    1.2837   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    2.6036   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    3.6165   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    2.7832   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    0.1298   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -2.1329   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -2.6045    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -3.2087   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -2.2412    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.2282   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.5372   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.0944    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.9767   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    2.4048    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.1978    0.0171 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0246063 (3,5-Dimethylbenzoic acid)

  Mrv1652309112101062D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246063

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
UMVOQQDNEYOJOK-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.177

> <EXACT_MASS>
150.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.257626436805513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethylbenzoic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.657671502666666

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.077815031391422

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.3966

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoic acid, 3,5-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246063 (3,5-Dimethylbenzoic acid)

HMDB0246063
     RDKit          3D
3,5-Dimethylbenzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.5912   -2.3305    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.1351    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.2535    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.1331   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.2727   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.1013   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    1.2837   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    2.6036   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    3.6165   -0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    2.7832   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    0.1298   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -2.1329   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -2.6045    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -3.2087   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -2.2412    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.2282   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.5372   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.0944    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.9767   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    2.4048    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.1978    0.0171 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0246063 (3,5-Dimethylbenzoic 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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       0.000   1.540   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  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246063 (3,5-Dimethylbenzoic acid)

COMPND    HMDB0246063
HETATM    1  C1  UNL     1      -1.591  -2.330   0.095  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.698  -1.135   0.031  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.685  -1.254   0.006  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.504  -0.133  -0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.984  -0.273  -0.080  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.890   1.101  -0.086  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.472   1.284  -0.063  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.091   2.604  -0.099  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.351   3.616  -0.153  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.453   2.783  -0.076  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.247   0.130  -0.004  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.553  -2.133  -0.454  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.851  -2.605   1.126  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.137  -3.209  -0.395  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.133  -2.241   0.033  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.305  -1.228  -0.537  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.353   0.537  -0.763  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.374  -0.094   0.923  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.542   1.977  -0.133  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.994   2.405   0.667  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.332   0.198   0.017  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    6    6
CONECT    5   16   17   18
CONECT    6    7   19
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   10   20
CONECT   11   21
END
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SMILES for HMDB0246063 (3,5-Dimethylbenzoic acid)

CC1=CC(=CC(C)=C1)C(O)=O
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INCHI for HMDB0246063 (3,5-Dimethylbenzoic acid)

InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Mesitylenic acidChEBI
MesitylenateGenerator
3,5-DimethylbenzoateGenerator
Chemical FormulaC9H10O2
Average Molecular Weight150.177
Monoisotopic Molecular Weight150.068079562
IUPAC Name3,5-dimethylbenzoic acid
Traditional Namebenzoic acid, 3,5-dimethyl-
CAS Registry NumberNot Available
SMILES
CC1=CC(=CC(C)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChI KeyUMVOQQDNEYOJOK-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
  • M-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 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 ID9929
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10356
PDB IDNot Available
ChEBI ID64821
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 ]