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Showing metabocard for 2,4,6-Trimethylbenzaldehyde (HMDB0032016)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:14 UTC
Update Date2023-02-21 17:21:28 UTC
HMDB IDHMDB0032016
Secondary Accession Numbers
  • HMDB32016
Metabolite Identification
Common Name2,4,6-Trimethylbenzaldehyde
Description2,4,6-Trimethylbenzaldehyde, also known as 2-mesitylenecarboxaldehyde or b-isodural, 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-). Based on a literature review a significant number of articles have been published on 2,4,6-Trimethylbenzaldehyde.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032016 (2,4,6-Trimethylbenzaldehyde)

  Mrv0541 05061306182D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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    0.8250    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
    0.7145    1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
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3D MOL for HMDB0032016 (2,4,6-Trimethylbenzaldehyde)

HMDB0032016
     RDKit          3D
2,4,6-Trimethylbenzaldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.1322   -0.5874   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.3134   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -1.2930   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.0463   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -2.1053   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    0.2078    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.4692    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    0.3160    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    1.2017    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    2.5542    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.9368    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.4471    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -1.6362   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    0.0501   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   -2.2831   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -1.9638   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -3.0790   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -2.2089    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    0.8184   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    2.9240    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    3.2540   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    2.5220    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.7093    0.3027 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0032016 (2,4,6-Trimethylbenzaldehyde)

  Mrv0541 05061306182D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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    0.8250    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
    0.7145    1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032016

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3

> <INCHI_KEY>
HIKRJHFHGKZKRI-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.217439790331415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trimethylbenzaldehyde

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.226012328666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.116448537607415

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.765600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde, 2,4,6-trimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032016 (2,4,6-Trimethylbenzaldehyde)

HMDB0032016
     RDKit          3D
2,4,6-Trimethylbenzaldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.1322   -0.5874   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.3134   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -1.2930   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.0463   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -2.1053   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    0.2078    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.4692    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    0.3160    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    1.2017    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    2.5542    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.9368    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.4471    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -1.6362   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    0.0501   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   -2.2831   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -1.9638   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -3.0790   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -2.2089    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    0.8184   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    2.9240    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    3.2540   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    2.5220    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.7093    0.3027 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0032016 (2,4,6-Trimethylbenzaldehyde)

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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    7    8                                                       
CONECT    5    7    9                                                       
CONECT    6   10   11                                                       
CONECT    7    1    4    5                                                  
CONECT    8    2    4   10                                                  
CONECT    9    3    5   10                                                  
CONECT   10    6    8    9                                                  
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032016 (2,4,6-Trimethylbenzaldehyde)

COMPND    HMDB0032016
HETATM    1  C1  UNL     1       3.132  -0.587  -0.424  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.672  -0.313  -0.228  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.723  -1.293  -0.420  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.623  -1.046  -0.242  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.639  -2.105  -0.450  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.054   0.208   0.139  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.484   0.469   0.328  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.063   0.316   1.411  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.096   1.202   0.333  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.575   2.554   0.745  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.242   0.937   0.151  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.702  -0.447   0.499  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.226  -1.636  -0.772  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.541   0.050  -1.260  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.037  -2.283  -0.718  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.255  -1.964  -1.337  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.100  -3.079  -0.567  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.231  -2.209   0.499  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.065   0.818  -0.540  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.026   2.924   1.619  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.478   3.254  -0.121  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.617   2.522   1.052  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.978   1.709   0.303  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    6    6
CONECT    5   16   17   18
CONECT    6    7    9
CONECT    7    8    8   19
CONECT    9   10   11   11
CONECT   10   20   21   22
CONECT   11   23
END
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SMILES for HMDB0032016 (2,4,6-Trimethylbenzaldehyde)

CC1=CC(C)=C(C=O)C(C)=C1
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INCHI for HMDB0032016 (2,4,6-Trimethylbenzaldehyde)

InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,6-Trimethyl-benzaldehydeHMDB
2-Formyl-1,3,5-trimethylbenzeneHMDB
2-FormylmesityleneHMDB
2-MesitylenecarboxaldehydeHMDB
AldehydomesityleneHMDB
b-IsoduralHMDB
b-Isoduryl aldehydeHMDB
IsoduralHMDB
MesitaldehydeHMDB
Mesityl aldehydeHMDB
MesitylaldehydeHMDB
MesitylenecarboxaldehydeHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name2,4,6-trimethylbenzaldehyde
Traditional Namebenzaldehyde, 2,4,6-trimethyl-
CAS Registry Number487-68-3
SMILES
CC1=CC(C)=C(C=O)C(C)=C1
InChI Identifier
InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3
InChI KeyHIKRJHFHGKZKRI-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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point14 °CNot Available
Boiling Point238.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility106 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.020 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008714
KNApSAcK IDC00053963
Chemspider ID21168786
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10254
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1257151
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.. .