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Showing metabocard for M-toluic Acid (HMDB0062810)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:28:11 UTC
Update Date2023-02-21 17:31:11 UTC
HMDB IDHMDB0062810
Secondary Accession Numbers
  • HMDB62810
Metabolite Identification
Common NameM-toluic Acid
Descriptionm-toluic acid, also known as m-toluate or b-bethylbenzoate, 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. m-toluic acid is a weakly acidic compound (based on its pKa). m-toluic acid exists in all living organisms, ranging from bacteria to humans. A methylbenzoic acid carrying a methyl substituent at position 3.
Structure
Data?1677000671
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062810 (M-toluic Acid)


  Mrv1652304272018452D          

 10 10  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    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   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
   -0.4125    2.1434    0.0000 O   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
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062810 (M-toluic Acid)

HMDB0062810
     RDKit          3D
M-toluic Acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.4852   -1.2233    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -0.3253    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.0284   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    1.8638   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    1.3530   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.0129    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.5929    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.8122    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.1900    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -0.8436    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.5728    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -1.7819    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -1.9180   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.4022   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.9234   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    1.9559   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    0.2753   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -1.9092    0.3823 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  2  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for HMDB0062810 (M-toluic Acid)


  Mrv1652304272018452D          

 10 10  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    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   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
   -0.4125    2.1434    0.0000 O   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
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062810

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
GPSDUZXPYCFOSQ-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.15

> <EXACT_MASS>
136.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.109789515611823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbenzoic acid

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.1442501133333334

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.076520131112524

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.3554

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062810 (M-toluic Acid)

HMDB0062810
     RDKit          3D
M-toluic Acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.4852   -1.2233    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -0.3253    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.0284   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    1.8638   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    1.3530   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.0129    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.5929    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.8122    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.1900    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -0.8436    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.5728    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -1.7819    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -1.9180   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.4022   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.9234   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    1.9559   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    0.2753   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -1.9092    0.3823 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  2  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0062810 (M-toluic 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   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   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      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.770   4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    7                                                       
CONECT    6    1    3    5                                                  
CONECT    7    4    5    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0062810 (M-toluic Acid)

COMPND    HMDB0062810
HETATM    1  C1  UNL     1      -2.485  -1.223   0.068  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.287  -0.325   0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.393   1.028  -0.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.297   1.864  -0.304  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.970   1.353  -0.120  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.097  -0.013   0.127  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.405  -0.593   0.325  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.554  -1.812   0.548  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.539   0.190   0.274  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.021  -0.844   0.187  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.396  -0.573   0.066  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.505  -1.782   1.024  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.468  -1.918  -0.796  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.418   1.402  -0.382  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.437   2.923  -0.498  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.866   1.956  -0.157  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.159   0.275  -0.507  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.116  -1.909   0.382  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   17
CONECT   10   18
END
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SMILES for HMDB0062810 (M-toluic Acid)

CC1=CC(=CC=C1)C(O)=O
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INCHI for HMDB0062810 (M-toluic Acid)

InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Toluic acidChEBI
beta-Bethylbenzoic acidChEBI
beta-Methylbenzoic acidChEBI
m-Toluylic acidChEBI
Meta-toluic acidChEBI
3-ToluateGenerator
b-BethylbenzoateGenerator
b-Bethylbenzoic acidGenerator
beta-BethylbenzoateGenerator
Β-bethylbenzoateGenerator
Β-bethylbenzoic acidGenerator
b-MethylbenzoateGenerator
b-Methylbenzoic acidGenerator
beta-MethylbenzoateGenerator
Β-methylbenzoateGenerator
Β-methylbenzoic acidGenerator
m-ToluylateGenerator
Meta-toluateGenerator
m-ToluateGenerator
3-Toluic acid, cadmium saltMeSH
3-Toluic acid, zinc saltMeSH
3-Toluic acid, barium saltMeSH
Chemical FormulaC8H8O2
Average Molecular Weight136.15
Monoisotopic Molecular Weight136.052429498
IUPAC Name3-methylbenzoic acid
Traditional Nametoluic acid
CAS Registry Number99-04-7
SMILES
CC1=CC(=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
InChI KeyGPSDUZXPYCFOSQ-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
  • Benzoyl
  • Toluene
  • 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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.53 g/lALOGPS
LogP2.08ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.08ALOGPS
logP2.14ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.36 m³·mol⁻¹ChemAxon
Polarizability14.11 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]+129.29131661259
DarkChem[M-H]-128.131661259
DeepCCS[M+H]+125.28630932474
DeepCCS[M-H]-121.62330932474
DeepCCS[M-2H]-158.89330932474
DeepCCS[M+Na]+134.06130932474
AllCCS[M+H]+126.632859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+131.032859911
AllCCS[M+Na]+132.332859911
AllCCS[M-H]-124.032859911
AllCCS[M+Na-2H]-125.632859911
AllCCS[M+HCOO]-127.532859911

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, 2022.4.5 minutes32390414
Predicted by Siyang on May 30, 202211.911 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.13 minutes32390414

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
M-toluic AcidCC1=CC=CC(=C1)C(O)=O2315.0Standard polar33892256
M-toluic AcidCC1=CC=CC(=C1)C(O)=O1208.3Standard non polar33892256
M-toluic AcidCC1=CC=CC(=C1)C(O)=O1297.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
M-toluic Acid,1TMS,isomer #1CC1=CC=CC(C(=O)O[Si](C)(C)C)=C11352.3Semi standard non polar33892256
M-toluic Acid,1TBDMS,isomer #1CC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C11586.6Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC07211
BioCyc IDCPD-8775
BiGG IDNot Available
Wikipedia LinkM-Toluic_acid
METLIN IDNot Available
PubChem Compound7418
PDB IDNot Available
ChEBI ID10589
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 ReferencesNot Available