Showing metabocard for P-Tolualdehyde (MMDBc0047741)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:31 UTC
Update Date2024-10-06 19:52:53 UTC
Metabolite IDMMDBc0047741
Metabolite Identification
Common NameP-Tolualdehyde
DescriptionP-Tolualdehyde, or 4-methylbenzaldehyde is found in alcoholic beverages. 4-Methylbenzaldehyde is a component of *FEMA 3068* together with the o- and m-isomers. 4-Methylbenzaldehyde is a flavouring ingredient. Methylbenzaldehydes are present in roasted nuts, cooked beef, cider, tomato, coffee, tea and elderberry juice. 4-methylbenzaldehyde belongs to the family of Benzaldehydes. These are organic compounds containing a benzene ring with a formyl substituent.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922c676310>


  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 #<Metabolite:0x00007f922c676310>

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 #<Metabolite:0x00007f922c676310>


  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>
MMDBc0047741

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f922c676310>

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 #<Metabolite:0x00007f922c676310>

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 #<Metabolite:0x00007f922c676310>

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 #<Metabolite:0x00007f922c676310>

CC1=CC=C(C=O)C=C1
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INCHI for #<Metabolite:0x00007f922c676310>

InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
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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
Molecular FormulaC8H8O
Average Mass120.1485
Monoisotopic Mass120.057514878
IUPAC Name4-methylbenzaldehyde
Traditional NameP-tolualdehyde
CAS Registry NumberNot Available
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