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Showing metabocard for 3-Methylbenzaldehyde (HMDB0029637)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:42 UTC
Update Date2023-02-21 17:18:54 UTC
HMDB IDHMDB0029637
Secondary Accession Numbers
  • HMDB29637
Metabolite Identification
Common Name3-Methylbenzaldehyde
Description3-Methylbenzaldehyde, also known as 3-tolylaldehyde, 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-). 3-Methylbenzaldehyde exists in all living organisms, ranging from bacteria to humans. 3-Methylbenzaldehyde is a sweet, benzaldehyde, and cherry tasting compound. 3-Methylbenzaldehyde has been detected, but not quantified, in several different foods, such as sweet cherries, alcoholic beverages, garden tomato, coffee and coffee products, and tea. This could make 3-methylbenzaldehyde a potential biomarker for the consumption of these foods. A tolualdehyde compound with the methyl substituent at the 3-position.
Structure
Data?1676999934
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029637 (3-Methylbenzaldehyde)

  Mrv1652305261923582D          

  9  9  0  0  0  0            999 V2000
   -0.7009    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.8246    0.0000 O   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0029637 (3-Methylbenzaldehyde)

HMDB0029637
     RDKit          3D
3-Methylbenzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.4096   -0.4972   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0097   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    1.3377    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    1.7708    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.9284    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.3969    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.3347    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.0114    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -0.8280   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -0.6505   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    0.2250   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -1.4392   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.0200    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    2.8119    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    1.3106    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -2.3835    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -1.8728   -0.4117 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
  6  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
  5 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0029637 (3-Methylbenzaldehyde)

  Mrv1652305261923582D          

  9  9  0  0  0  0            999 V2000
   -0.7009    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.8246    0.0000 O   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029637

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
OVWYEQOVUDKZNU-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.125151687039358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbenzaldehyde

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.19916955

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.112703867404402

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.6832

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029637 (3-Methylbenzaldehyde)

HMDB0029637
     RDKit          3D
3-Methylbenzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.4096   -0.4972   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0097   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    1.3377    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    1.7708    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.9284    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.3969    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.3347    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.0114    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -0.8280   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -0.6505   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    0.2250   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -1.4392   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.0200    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    2.8119    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    1.3106    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -2.3835    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -1.8728   -0.4117 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
  6  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
  5 15  1  0
  7 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0029637 (3-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      -1.308   2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.308   0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.078  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.078  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.308  -2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.694  -1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694  -0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.308  -2.309   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.694  -1.539   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6                                                       
CONECT    8    4    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 HMDB0029637 (3-Methylbenzaldehyde)

COMPND    HMDB0029637
HETATM    1  C1  UNL     1      -2.410  -0.497  -0.628  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.061   0.010  -0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.845   1.338   0.076  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.415   1.771   0.435  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.506   0.928   0.504  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.287  -0.397   0.194  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.398  -1.335   0.248  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.560  -1.011   0.564  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.027  -0.828  -0.165  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.507  -0.651  -1.709  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.195   0.225  -0.325  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.650  -1.439  -0.052  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.688   2.020   0.028  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.612   2.812   0.684  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.484   1.311   0.792  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.220  -2.383   0.002  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.153  -1.873  -0.412  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   15
CONECT    6    7    9    9
CONECT    7    8    8   16
CONECT    9   17
END
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SMILES for HMDB0029637 (3-Methylbenzaldehyde)

CC1=CC(C=O)=CC=C1
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INCHI for HMDB0029637 (3-Methylbenzaldehyde)

InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-TolylaldehydeChEBI
m-MethylbenzaldehydeChEBI
m-ToluylaldehydeChEBI
m-Tolyl aldehydeChEBI
m-TolualdehydeKegg
m-Toluic aldehydeHMDB
3-MethylbenzaldehydeChEBI
Chemical FormulaC8H8O
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
IUPAC Name3-methylbenzaldehyde
Traditional Name3-methylbenzaldehyde
CAS Registry Number620-23-5
SMILES
CC1=CC(C=O)=CC=C1
InChI Identifier
InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChI KeyOVWYEQOVUDKZNU-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 locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point199.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1183 mg/L @ 25 °C (est)The Good Scents Company Information System
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 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 IDFDB000807
KNApSAcK IDC00055978
Chemspider ID21168826
KEGG Compound IDC07209
BioCyc IDCPD-8774
BiGG IDNot Available
Wikipedia LinkMethylbenzaldehyde
METLIN IDNot Available
PubChem Compound12105
PDB IDNot Available
ChEBI ID28476
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1051061
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .