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Showing metabocard for Mesitylene (HMDB0041924)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:48:13 UTC
Update Date2022-03-07 02:57:14 UTC
HMDB IDHMDB0041924
Secondary Accession Numbers
  • HMDB41924
Metabolite Identification
Common NameMesitylene
DescriptionMesitylene or 1,3,5-trimethylbenzene is a derivative of benzene with three methyl substituents symmetrically placed on the ring. Isomeric trimethylbenzenes include hemimellitene (1,2,3-trimethylbenzene) and pseudocumene (1,2,4-trimethylbenzene). All three compounds have the formula C6H3(CH3)3, which is commonly abbreviated C6H3Me3. Mesitylene is a colourless liquid with sweet aromatic odor. It is a component of coal tar, which is its traditional source. It is a precursor to diverse fine chemicals. The mesityl group (Mes) is a substituent with the formula C6H3Me3.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041924 (Mesitylene)

  Mrv0541 09131211482D          

  9  9  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   -0.4125    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
  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
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0041924 (Mesitylene)

HMDB0041924
     RDKit          3D
Mesitylene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.5377   -1.3479    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -0.6473    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    0.7013   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    1.3486   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    2.8187   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.5964   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.7693    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.4920    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -1.3596    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.6692    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -1.4087   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -2.3435    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    1.2803   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    3.2218   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    3.0991   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    3.2466    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.1289   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -1.6029   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -2.4744    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.8970    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -2.4299    0.3490 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  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0041924 (Mesitylene)

  Mrv0541 09131211482D          

  9  9  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   -0.4125    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
  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
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041924

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3

> <INCHI_KEY>
AUHZEENZYGFFBQ-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.23017030891399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trimethylbenzene

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5135099839999997

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.1816

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesitylene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041924 (Mesitylene)

HMDB0041924
     RDKit          3D
Mesitylene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.5377   -1.3479    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -0.6473    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    0.7013   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    1.3486   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    2.8187   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.5964   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.7693    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.4920    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -1.3596    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.6692    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -1.4087   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -2.3435    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    1.2803   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    3.2218   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    3.0991   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    3.2466    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.1289   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -1.6029   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -2.4744    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.8970    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -2.4299    0.3490 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  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0041924 (Mesitylene)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         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  -0.770   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
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    7    8                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    1    4    5                                                  
CONECT    8    2    4    6                                                  
CONECT    9    3    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0041924 (Mesitylene)

COMPND    HMDB0041924
HETATM    1  C1  UNL     1      -2.538  -1.348   0.362  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.231  -0.647   0.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.184   0.701  -0.026  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.035   1.349  -0.203  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.079   2.819  -0.417  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.192   0.596  -0.174  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.177  -0.769   0.023  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.452  -1.492   0.039  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.055  -1.360   0.193  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.159  -0.669   1.004  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.104  -1.409  -0.610  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.397  -2.344   0.801  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.096   1.280  -0.046  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.949   3.222  -0.334  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.581   3.099  -1.364  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.681   3.247   0.411  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.121   1.129  -0.315  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.859  -1.603  -1.002  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.406  -2.474   0.555  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.218  -0.897   0.584  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.089  -2.430   0.349  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4   13
CONECT    4    5    6    6
CONECT    5   14   15   16
CONECT    6    7   17
CONECT    7    8    9    9
CONECT    8   18   19   20
CONECT    9   21
END
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SMILES for HMDB0041924 (Mesitylene)

CC1=CC(C)=CC(C)=C1
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INCHI for HMDB0041924 (Mesitylene)

InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-DimethyltolueneChEBI
S-TrimethylbenzeneChEBI
Sym-trimethylbenzeneChEBI
1,3,5-TrimethylbenzeneKegg
1,3, 5-TrimethylbenzeneHMDB
1,3,5-Trimethyl-benzeneHMDB
1,3,5-Trimethylbenzene (mesitylene)HMDB
2,4,6-TrimethylbenzeneHMDB
Fleet-XHMDB
Mesitylene (acd/name 4.0)HMDB
TMBHMDB
TrimethylbenzolHMDB
MesityleneChEBI
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Name1,3,5-trimethylbenzene
Traditional Namemesitylene
CAS Registry Number108-67-8
SMILES
CC1=CC(C)=CC(C)=C1
InChI Identifier
InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
InChI KeyAUHZEENZYGFFBQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-44.7 °CNot Available
Boiling Point164.00 to 165.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.048 mg/mL at 25 °CNot Available
LogP3.42Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDC00055604
Chemspider ID7659
KEGG Compound IDC14508
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMesitylene
METLIN IDNot Available
PubChem Compound7947
PDB IDNot Available
ChEBI ID34833
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1257181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available