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Showing metabocard for 4-Methylbenzaldehyde (HMDB0029638)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:42 UTC
Update Date2023-02-21 17:18:55 UTC
HMDB IDHMDB0029638
Secondary Accession Numbers
  • HMDB29638
Metabolite Identification
Common Name4-Methylbenzaldehyde
Description4-Methylbenzaldehyde, also known as p-toluylaldehyde or p-formyltoluene, belongs to the class of organic compounds known as benzoyl derivatives. A tolualdehyde compound with the methyl substituent at the 4-position. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 4-Methylbenzaldehyde is a cherry and fruity tasting compound. 4-Methylbenzaldehyde has been detected, but not quantified, in several different foods, such as caraway, sweet cherries, tea, nuts, and coffee and coffee products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029638 (4-Methylbenzaldehyde)

  Mrv1652305261923592D          

  9  9  0  0  0  0            999 V2000
   -1.7751    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0029638 (4-Methylbenzaldehyde)

HMDB0029638
     RDKit          3D
4-Methylbenzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7241    0.0537    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    0.0218    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.9126   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -0.9478   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.0342   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -0.0471   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -0.9045   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    0.9070    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.9311    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.7138    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -0.0465   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    1.0399    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -1.6400   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -1.6835   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.6730    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    1.6318    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.6717    1.3497 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
  5  8  1  0
  8  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0029638 (4-Methylbenzaldehyde)

  Mrv1652305261923592D          

  9  9  0  0  0  0            999 V2000
   -1.7751    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029638

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3

> <INCHI_KEY>
FXLOVSHXALFLKQ-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.170762342105025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzaldehyde

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.19916955

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102027743392551

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.6832

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-tolualdehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029638 (4-Methylbenzaldehyde)

HMDB0029638
     RDKit          3D
4-Methylbenzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7241    0.0537    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    0.0218    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.9126   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -0.9478   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.0342   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -0.0471   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -0.9045   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    0.9070    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.9311    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.7138    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -0.0465   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    1.0399    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -1.6400   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -1.6835   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.6730    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    1.6318    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.6717    1.3497 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
  5  8  1  0
  8  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0029638 (4-Methylbenzaldehyde)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.314   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.926   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.693   1.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.693   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.693  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.693  -1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.926  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.080  -1.541   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.314  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6                                                       
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0029638 (4-Methylbenzaldehyde)

COMPND    HMDB0029638
HETATM    1  C1  UNL     1       2.724   0.054   0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.243   0.022   0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.576  -0.913  -0.680  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.800  -0.948  -0.782  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.583  -0.034  -0.114  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.043  -0.047  -0.202  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.638  -0.904  -0.901  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.930   0.907   0.653  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.446   0.931   0.746  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.110  -0.714   0.897  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.230  -0.047  -0.783  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.999   1.040   0.633  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.198  -1.640  -1.212  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.317  -1.684  -1.381  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.648   0.673   0.325  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.540   1.632   1.183  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.973   1.672   1.350  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6    8
CONECT    6    7    7   15
CONECT    8    9    9   16
CONECT    9   17
END
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SMILES for HMDB0029638 (4-Methylbenzaldehyde)

CC1=CC=C(C=O)C=C1
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INCHI for HMDB0029638 (4-Methylbenzaldehyde)

InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-TolualdehydeChEBI
4-ToluylaldehydeChEBI
p-FormyltolueneChEBI
p-MethylbenzaldehydeChEBI
p-ToluylaldehydeChEBI
p-TolylaldehydeChEBI
Para-methylbenzaldehydeChEBI
Para-tolualdehydeChEBI
Para-toluyl aldehydeChEBI
ParatolualdehydeChEBI
PTALChEBI
4-Methyl-benzaldehydeHMDB
P-TolualdehydeHMDB
P-Toluic aldehydeHMDB
4-MethylbenzaldehydeChEBI
Chemical FormulaC8H8O
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
IUPAC Name4-methylbenzaldehyde
Traditional NameP-tolualdehyde
CAS Registry Number104-87-0
SMILES
CC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChI KeyFXLOVSHXALFLKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Toluene
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-6 °CNot Available
Boiling Point204.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.27 mg/mL at 25 °CNot Available
LogP2.100 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000808
KNApSAcK IDC00047546
Chemspider ID13865424
KEGG Compound IDC06758
BioCyc IDCPD-8773
BiGG IDNot Available
Wikipedia Link4-Methylbenzaldehyde
METLIN IDNot Available
PubChem Compound7725
PDB IDNot Available
ChEBI ID28617
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003422
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.. .