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Showing metabocard for 4-Methylbenzoic acid (HMDB0029635)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:41 UTC
Update Date2023-02-21 17:18:54 UTC
HMDB IDHMDB0029635
Secondary Accession Numbers
  • HMDB29635
Metabolite Identification
Common Name4-Methylbenzoic acid
Description4-Methylbenzoic acid, also known as toluenecarboxylate or p-toluate, 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. 4-Methylbenzoic acid exists in all living organisms, ranging from bacteria to humans. 4-Methylbenzoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 4-Methylbenzoic acid.
Structure
Data?1676999934
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029635 (4-Methylbenzoic acid)


  Mrv0541 02241215562D          

 10 10  0  0  0  0            999 V2000
   -1.0318    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029635 (4-Methylbenzoic acid)

HMDB0029635
     RDKit          3D
4-Methylbenzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.9550   -0.0548    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.0027   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -1.0136    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.9645    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    0.1085   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.1761   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    1.1630   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.8783    0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    1.1340   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.0526   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -0.7490    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.9474    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.3786   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -1.8607    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -1.7463    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -0.7635    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.9920   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.8384   -1.0167 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  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for HMDB0029635 (4-Methylbenzoic acid)


  Mrv0541 02241215562D          

 10 10  0  0  0  0            999 V2000
   -1.0318    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029635

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
LPNBBFKOUUSUDB-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.148327918924418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzoic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.1442501133333334

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.264417343965437

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.3554

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-toluic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029635 (4-Methylbenzoic acid)

HMDB0029635
     RDKit          3D
4-Methylbenzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.9550   -0.0548    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.0027   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -1.0136    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.9645    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    0.1085   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.1761   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    1.1630   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.8783    0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    1.1340   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.0526   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -0.7490    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.9474    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.3786   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -1.8607    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -1.7463    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -0.7635    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.9920   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.8384   -1.0167 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  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0029635 (4-Methylbenzoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.926   0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.693  -0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.693   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.693   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.693   2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.926   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.314   2.311   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.314   0.001   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.080  -0.769   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.080  -2.311   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029635 (4-Methylbenzoic acid)

COMPND    HMDB0029635
HETATM    1  C1  UNL     1      -2.955  -0.055   0.021  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.469  -0.003  -0.027  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.697  -1.014   0.506  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.666  -0.964   0.462  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.313   0.108  -0.123  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.764   0.176  -0.178  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.312   1.163  -0.716  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.481  -0.878   0.379  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.581   1.134  -0.664  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.791   1.053  -0.603  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.282  -0.749   0.830  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.388   0.947   0.208  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.321  -0.379  -0.970  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.214  -1.861   0.968  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.287  -1.746   0.874  1.00  0.00           H  
HETATM   16  H6  UNL     1       4.090  -0.763   1.180  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.051   1.992  -1.132  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.430   1.838  -1.017  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    9
CONECT    6    7    7    8
CONECT    8   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0029635 (4-Methylbenzoic acid)

CC1=CC=C(C=C1)C(O)=O
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INCHI for HMDB0029635 (4-Methylbenzoic acid)

InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Toluic acidChEBI
Crithminic acidChEBI
p-CarboxytolueneChEBI
p-Methylbenzoic acidChEBI
p-Toluylic acidChEBI
Para-toluic acidChEBI
Toluenecarboxylic acidChEBI
p-ToluateKegg
p-Toluic acidKegg
4-ToluateGenerator
CrithminateGenerator
p-MethylbenzoateGenerator
p-ToluylateGenerator
Para-toluateGenerator
ToluenecarboxylateGenerator
4-MethylbenzoateGenerator
2420-97-5 (Cadmium salt)HMDB
4-Methyl-benzoic acidHMDB
Crithmic acidHMDB
ToluateHMDB
4-Toluic acid, calcium saltHMDB
4-Toluic acid, potassium saltHMDB
p-ToluenecarboxylateHMDB
4-Toluic acid, cadmium saltHMDB
4-Toluic acid, barium saltHMDB
4-Toluic acid, zinc saltHMDB
4-Methylbenzoic acidChEBI
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Name4-methylbenzoic acid
Traditional Namep-toluic acid
CAS Registry Number99-94-5
SMILES
CC1=CC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
InChI KeyLPNBBFKOUUSUDB-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
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point181 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.34 mg/mL at 25 °CNot Available
LogP2.27Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.66 g/LALOGPS
logP2.12ALOGPS
logP2.14ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.26ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.36 m³·mol⁻¹ChemAxon
Polarizability14.15 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]+129.60931661259
DarkChem[M-H]-124.29631661259
DeepCCS[M+H]+126.10430932474
DeepCCS[M-H]-122.39830932474
DeepCCS[M-2H]-159.67830932474
DeepCCS[M+Na]+134.89230932474
AllCCS[M+H]+126.432859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-125.032859911
AllCCS[M+Na-2H]-126.632859911
AllCCS[M+HCOO]-128.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methylbenzoic acidCC1=CC=C(C=C1)C(O)=O2374.2Standard polar33892256
4-Methylbenzoic acidCC1=CC=C(C=C1)C(O)=O1217.4Standard non polar33892256
4-Methylbenzoic acidCC1=CC=C(C=C1)C(O)=O1310.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methylbenzoic acid,1TMS,isomer #1CC1=CC=C(C(=O)O[Si](C)(C)C)C=C11370.8Semi standard non polar33892256
4-Methylbenzoic acid,1TBDMS,isomer #1CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C11603.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzoic acid EI-B (Non-derivatized)splash10-00ko-9400000000-cfbfdc2f148970f31c8e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzoic acid EI-B (Non-derivatized)splash10-00kf-9100000000-3b1431942b051b906d312017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzoic acid EI-B (Non-derivatized)splash10-00ko-9400000000-c8a3887fcb4e162597022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzoic acid GC-EI-TOF (Non-derivatized)splash10-00kf-2900000000-bccf8bdab0f6ffbc97b62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzoic acid EI-B (Non-derivatized)splash10-00ko-9400000000-cfbfdc2f148970f31c8e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzoic acid EI-B (Non-derivatized)splash10-00kf-9100000000-3b1431942b051b906d312018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzoic acid EI-B (Non-derivatized)splash10-00ko-9400000000-c8a3887fcb4e162597022018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzoic acid GC-EI-TOF (Non-derivatized)splash10-00kf-2900000000-bccf8bdab0f6ffbc97b62018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ku-6900000000-b3853d8d076a6a7000682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00y3-9600000000-01c7690cc91c1aa287192017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Methylbenzoic acid LC-ESI-QQ , negative-QTOFsplash10-000i-0900000000-6f7605538ccd5d5f7ecd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Methylbenzoic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9200000000-3e297170daef434df5052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Methylbenzoic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9100000000-74aef3d5dfe12c7564272017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Methylbenzoic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9100000000-fcd45aea13e891fad46d2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 10V, Positive-QTOFsplash10-00kr-0900000000-76637b959571ac94e15d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 20V, Positive-QTOFsplash10-014i-1900000000-9690fd6dbb6c9b9b29862015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 40V, Positive-QTOFsplash10-016u-9500000000-63822207199a6854b1ea2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 10V, Negative-QTOFsplash10-000i-3900000000-825f4dfb686a8e5bf45f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 20V, Negative-QTOFsplash10-000f-9600000000-5b3f8369222bba7cd5452015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 40V, Negative-QTOFsplash10-0006-9200000000-3e6927ee51fa852e46922015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 10V, Negative-QTOFsplash10-000f-9700000000-66895ce6f5455a7a65682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 20V, Negative-QTOFsplash10-0006-9000000000-5671d4c535a6553aaf0d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 40V, Negative-QTOFsplash10-014l-9000000000-a281e1f53ecefa666ffb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 10V, Positive-QTOFsplash10-000f-9800000000-bb0fa645155e4f382bf32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 20V, Positive-QTOFsplash10-00kf-9400000000-8ada4ffcc61e8f7c00ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzoic acid 40V, Positive-QTOFsplash10-002f-9000000000-04c1c8e0fa3da8e5820c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000805
KNApSAcK IDC00055682
Chemspider ID7190
KEGG Compound IDC01454
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkP-toluic_acid
METLIN IDNot Available
PubChem Compound7470
PDB ID4MA
ChEBI ID36635
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1271561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .