Showing metabocard for Hemimellitene (MMDBc0047705)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:51 UTC
Update Date2024-10-07 02:10:41 UTC
Metabolite IDMMDBc0047705
Metabolite Identification
Common NameHemimellitene
DescriptionHemimellitene belongs to the family of Toluenes. These are compounds containing a benzene ring which bears a methane group.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca0999ad38>


  Mrv1652303202019002D          

  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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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   -0.4125    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
  1  2  2  0  0  0  0
  2  3  1  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fca0999ad38>

HMDB0059901
     RDKit          3D
Hemimellitene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.4766   -0.1879    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.3943    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    1.7495   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    2.3140   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    1.5013   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.1399   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -0.7334   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -0.3987    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -1.8361    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.5237    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    0.5771    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.0689   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    2.4079   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    3.3816   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.9153   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.1577    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.2635   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -1.4975    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.0784    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.3501   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -2.2849   -0.2068 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
  6  8  2  0
  8  9  1  0
  8  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
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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3D SDF for #<Metabolite:0x00007fca0999ad38>


  Mrv1652303202019002D          

  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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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   -0.4125    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
  1  2  2  0  0  0  0
  2  3  1  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047705

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=CC(C)=C1C

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

> <INCHI_KEY>
FYGHSUNMUKGBRK-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.963828455940837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trimethylbenzene

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.5135099839999997

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.181599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trimethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fca0999ad38>

HMDB0059901
     RDKit          3D
Hemimellitene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.4766   -0.1879    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.3943    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    1.7495   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    2.3140   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    1.5013   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.1399   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -0.7334   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -0.3987    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -1.8361    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.5237    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    0.5771    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.0689   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    2.4079   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    3.3816   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.9153   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.1577    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.2635   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -1.4975    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.0784    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.3501   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -2.2849   -0.2068 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
  6  8  2  0
  8  9  1  0
  8  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
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for #<Metabolite:0x00007fca0999ad38>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007fca0999ad38>

COMPND    HMDB0059901
HETATM    1  C1  UNL     1      -2.477  -0.188   0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.172   0.394   0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.039   1.749  -0.116  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.217   2.314  -0.344  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.330   1.501  -0.374  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.214   0.140  -0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.415  -0.733  -0.213  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.049  -0.399   0.046  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.197  -1.836   0.254  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.516  -0.524   1.393  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.269   0.577   0.197  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.730  -1.069  -0.291  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.894   2.408  -0.097  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.264   3.382  -0.491  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.311   1.915  -0.549  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.335  -0.158   0.012  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.456  -1.263  -1.184  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.344  -1.498   0.613  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.122  -2.078   1.347  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.675  -2.350  -0.212  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.095  -2.285  -0.207  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    8
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    8    8
CONECT    7   16   17   18
CONECT    8    9
CONECT    9   19   20   21
END
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SMILES for #<Metabolite:0x00007fca0999ad38>

CC1=CC=CC(C)=C1C
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INCHI for #<Metabolite:0x00007fca0999ad38>

InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
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Synonyms
ValueSource
HemellitolChEBI
HemimellitolChEBI
HemimelliteneChEBI
Molecular FormulaC9H12
Average Mass120.1916
Monoisotopic Mass120.093900384
IUPAC Name1,2,3-trimethylbenzene
Traditional Name1,2,3-trimethylbenzene
CAS Registry NumberNot Available
SMILES
CC1=CC=CC(C)=C1C
InChI Identifier
InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
InChI KeyFYGHSUNMUKGBRK-UHFFFAOYSA-N