Hmdb loader

Showing metabocard for M-toluic Acid (HMDB0062810)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
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
Thumb
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
Download

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
Download

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
Download

SMILES for HMDB0062810 (M-toluic Acid)

CC1=CC(=CC=C1)C(O)=O
Download

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)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
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
Predicted Chromatographic Properties
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