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Showing metabocard for 2-Methylbenzaldehyde (HMDB0029636)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:41 UTC
Update Date2023-02-21 17:18:54 UTC
HMDB IDHMDB0029636
Secondary Accession Numbers
  • HMDB29636
Metabolite Identification
Common Name2-Methylbenzaldehyde
Description2-Methylbenzaldehyde, also known as 2-formyltoluene or O-toluic aldehyde, 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-). 2-Methylbenzaldehyde exists in all living organisms, ranging from bacteria to humans. 2-Methylbenzaldehyde is a cherry tasting compound. 2-Methylbenzaldehyde is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). 2-Methylbenzaldehyde has also been detected, but not quantified in, several different foods, such as herbal tea, nuts, teas (Camellia sinensis), arabica coffees (Coffea arabica), and fruits. This could make 2-methylbenzaldehyde a potential biomarker for the consumption of these foods. 2-Methylbenzaldehyde 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 2-Methylbenzaldehyde.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029636 (2-Methylbenzaldehyde)

  Mrv0541 05061304502D          

  9  9  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
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3D MOL for HMDB0029636 (2-Methylbenzaldehyde)

HMDB0029636
     RDKit          3D
2-Methylbenzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7352   -1.1128   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -0.5248    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.3762    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.8690    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787    0.4882    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    1.3122    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    0.8328   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.7035   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.2899   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -0.7369    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -0.9270   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -2.2042    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -2.4304    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -1.5103    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    0.9023    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.3964   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    2.7662   -0.4837 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
  7  8  1  0
  8  9  2  0
  7  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
  6 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0029636 (2-Methylbenzaldehyde)

  Mrv0541 05061304502D          

  9  9  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029636

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1C=O

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

> <INCHI_KEY>
BTFQKIATRPGRBS-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.02461965328535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbenzaldehyde

> <ALOGPS_LOGP>
1.91

> <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>
-7.118545287314168

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.68320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029636 (2-Methylbenzaldehyde)

HMDB0029636
     RDKit          3D
2-Methylbenzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7352   -1.1128   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -0.5248    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.3762    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.8690    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787    0.4882    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    1.3122    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    0.8328   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.7035   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.2899   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -0.7369    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -0.9270   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -2.2042    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -2.4304    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -1.5103    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    0.9023    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.3964   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    2.7662   -0.4837 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
  7  8  1  0
  8  9  2  0
  7  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
  6 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0029636 (2-Methylbenzaldehyde)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    8    9                                                       
CONECT    7    1    4    8                                                  
CONECT    8    5    6    7                                                  
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0029636 (2-Methylbenzaldehyde)

COMPND    HMDB0029636
HETATM    1  C1  UNL     1      -1.735  -1.113  -0.117  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.401  -0.525   0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.669  -1.376   0.253  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.947  -0.869   0.375  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.179   0.488   0.251  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.100   1.312   0.003  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.195   0.833  -0.124  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.325   1.703  -0.385  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.500   1.290  -0.504  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.456  -0.737   0.639  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.176  -0.927  -1.140  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.667  -2.204   0.062  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.514  -2.430   0.353  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.816  -1.510   0.572  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.173   0.902   0.344  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.220   2.396  -0.105  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.162   2.766  -0.484  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    7
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   17
END
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SMILES for HMDB0029636 (2-Methylbenzaldehyde)

CC1=CC=CC=C1C=O
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INCHI for HMDB0029636 (2-Methylbenzaldehyde)

InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-FormyltolueneChEBI
2-TolualdehydeChEBI
O-MethylbenazldehydeChEBI
O-Toluic aldehydeChEBI
O-ToluylaldehydeChEBI
O-TolylaldehydeChEBI
O-TolualdehydeKegg
2-Methyl-benzaldehydeHMDB
O-MethylbenzaldehydeHMDB
O-Tolualdehyde (8ci)HMDB
Toluic aldehydeHMDB
2-MethylbenzaldehydeChEBI
Chemical FormulaC8H8O
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
IUPAC Name2-methylbenzaldehyde
Traditional Name2-methylbenzaldehyde
CAS Registry Number529-20-4
SMILES
CC1=CC=CC=C1C=O
InChI Identifier
InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
InChI KeyBTFQKIATRPGRBS-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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point200.00 to 201.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1178 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.26Not Available
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 IDFDB000806
KNApSAcK IDNot Available
Chemspider ID21106524
KEGG Compound IDC07214
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylbenzaldehyde
METLIN IDNot Available
PubChem Compound10722
PDB IDNot Available
ChEBI ID27434
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1055241
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.. .