Showing metabocard for Toluene (MMDBc0000279)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:48:36 UTC
Update Date2024-09-27 17:51:23 UTC
Metabolite IDMMDBc0000279
Metabolite Identification
Common NameToluene
DescriptionToluene is found in allspice. Toluene is isolated from distilled tolu balsam (Myroxylon balsamum). Minor constituent of lime oil (Citrus aurantifolia).Toluene, formerly known as toluol, is a clear, water-insoluble liquid with the typical smell of paint thinners. It is an aromatic hydrocarbon that is widely used as an industrial feedstock and as a solvent. (Wikipedia
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb11aa8ef0>


  Mrv1652309272007442D          

  7  7  0  0  0  0            999 V2000
    0.5804    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.9296    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
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb11aa8ef0>

HMDB0034168
     RDKit          3D
Toluene
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.2118    0.0497   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.0188   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -1.1792    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -1.2257    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -0.0594   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    1.1231   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    1.1912   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.9233    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    0.7912    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    0.4066   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -2.0879    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -2.1835    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -0.1042   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    2.0432   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    2.1393   -0.0848 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  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb11aa8ef0>


  Mrv1652309272007442D          

  7  7  0  0  0  0            999 V2000
    0.5804    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.9296    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
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000279

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
YXFVVABEGXRONW-UHFFFAOYSA-N

> <FORMULA>
C7H8

> <MOLECULAR_WEIGHT>
92.1384

> <EXACT_MASS>
92.062600256

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.974244489174936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
toluene

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.486667205333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.0992

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb11aa8ef0>

HMDB0034168
     RDKit          3D
Toluene
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.2118    0.0497   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.0188   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -1.1792    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -1.2257    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -0.0594   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    1.1231   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    1.1912   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.9233    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    0.7912    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    0.4066   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -2.0879    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -2.1835    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -0.1042   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    2.0432   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    2.1393   -0.0848 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  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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PDB for #<Metabolite:0x00007fdb11aa8ef0>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.751   3.602   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00007fdb11aa8ef0>

COMPND    HMDB0034168
HETATM    1  C1  UNL     1       2.212   0.050  -0.001  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.711   0.019  -0.006  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.033  -1.179   0.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.360  -1.226   0.033  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.097  -0.059  -0.013  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.399   1.123  -0.054  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.015   1.191  -0.052  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.605  -0.923   0.314  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.578   0.791   0.766  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.578   0.407  -0.973  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.625  -2.088   0.072  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.847  -2.183   0.067  1.00  0.00           H  
HETATM   13  H6  UNL     1      -3.181  -0.104  -0.015  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.964   2.043  -0.090  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.521   2.139  -0.085  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    7
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7   15
END
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SMILES for #<Metabolite:0x00007fdb11aa8ef0>

CC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fdb11aa8ef0>

InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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Synonyms
ValueSource
MethylbenzeneChEBI
PhenylmethaneChEBI
ToluenChEBI
ToluolChEBI
Methyl-benzeneHMDB
Methylbenzene, 9ciHMDB
MethylbenzolHMDB
Monomethyl benzeneHMDB
Phenyl-methaneHMDB
Molecular FormulaC7H8
Average Mass92.1384
Monoisotopic Mass92.062600256
IUPAC Nametoluene
Traditional Nametoluene
CAS Registry Number108-88-3
SMILES
CC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyYXFVVABEGXRONW-UHFFFAOYSA-N