Showing metabocard for M-Xylene (MMDBc0047724)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:45 UTC
Update Date2022-09-01 01:47:51 UTC
Metabolite IDMMDBc0047724
Metabolite Identification
Common NameM-Xylene
Descriptionm-Xylene, also known as 1,3-xylene or m-dimethylbenzene, belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. The conversion m-xylene to isophthalic acid entails catalytic oxidation. m-Xylene (meta-xylene) is an aromatic hydrocarbon. m-Xylene is possibly neutral. m-Xylene is a plastic tasting compound. m-xylene is found, on average, in the highest concentration in safflowers. m-xylene has also been detected, but not quantified, in black walnuts and parsley. This could make m-xylene a potential biomarker for the consumption of these foods. Xylenes are not acutely toxic, for example the LD50 (rat, oral) is 4300 mg/kg. m-Xylene is a potentially toxic compound. Concerns with xylenes focus on narcotic effects. The m- stands for meta-, indicating that the two methyl groups in m-xylene occupy positions 1 and 3 on a benzene ring. All xylene isomers are colorless and highly flammable. Petroleum contains about 1 weight percent xylenes.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12408fc2b8>


  Mrv1652303202019002D          

  8  8  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
   -0.7145   -0.4125    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
    1.4289    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
    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12408fc2b8>

HMDB0059810
     RDKit          3D
m-Xylene
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5110   -0.7836    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -0.1074    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.1905   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    1.8361   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.1878   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.1152    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.8431    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -0.7579    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -0.3426   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -0.7211    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -1.8609    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    1.7069   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    2.8561   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    1.6459   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -0.8677    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.8899   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -0.3470   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -1.7869    0.6402 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  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12408fc2b8>


  Mrv1652303202019002D          

  8  8  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
   -0.7145   -0.4125    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
    1.4289    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
    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047724

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

> <INCHI_KEY>
IVSZLXZYQVIEFR-UHFFFAOYSA-N

> <FORMULA>
C8H10

> <MOLECULAR_WEIGHT>
106.165

> <EXACT_MASS>
106.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.085558841067837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-xylene

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-xylene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f12408fc2b8>

HMDB0059810
     RDKit          3D
m-Xylene
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5110   -0.7836    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -0.1074    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.1905   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    1.8361   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.1878   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.1152    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.8431    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -0.7579    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -0.3426   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -0.7211    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -1.8609    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    1.7069   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    2.8561   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    1.6459   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -0.8677    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.8899   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -0.3470   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -1.7869    0.6402 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  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for #<Metabolite:0x00007f12408fc2b8>

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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    1    4    6                                                  
CONECT    8    2    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f12408fc2b8>

COMPND    HMDB0059810
HETATM    1  C1  UNL     1       2.511  -0.784   0.351  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.208  -0.107   0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.140   1.191  -0.384  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.048   1.836  -0.643  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.240   1.188  -0.446  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.195  -0.115   0.016  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.458  -0.843   0.240  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.008  -0.758   0.275  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.332  -0.343  -0.260  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.813  -0.721   1.401  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.461  -1.861   0.023  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.091   1.707  -0.541  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.089   2.856  -1.005  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.211   1.646  -0.634  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.752  -0.868   1.304  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.345  -1.890  -0.100  1.00  0.00           H  
HETATM   17  H9  UNL     1      -3.276  -0.347  -0.314  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.050  -1.787   0.640  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    8    8
CONECT    7   15   16   17
CONECT    8   18
END
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SMILES for #<Metabolite:0x00007f12408fc2b8>

CC1=CC(C)=CC=C1
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INCHI for #<Metabolite:0x00007f12408fc2b8>

InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
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Synonyms
ValueSource
1,3-DimethylbenzeneChEBI
1,3-DimethylbenzolChEBI
1,3-XyleneChEBI
3-XyleneChEBI
m-DimethylbenzeneChEBI
m-MethyltolueneChEBI
m-XylolChEBI
Meta-xyleneChEBI
Molecular FormulaC8H10
Average Mass106.165
Monoisotopic Mass106.07825032
IUPAC Name1,3-xylene
Traditional NameM-xylene
CAS Registry NumberNot Available
SMILES
CC1=CC(C)=CC=C1
InChI Identifier
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
InChI KeyIVSZLXZYQVIEFR-UHFFFAOYSA-N