Marvin  06250710462D          

  8  8  0  0  0  0            999 V2000
   -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    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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
  1  7  2  0  0  0  0
  1  4  1  0  0  0  0
  7  2  1  0  0  0  0
  2  5  2  0  0  0  0
  5  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:28488

> <NAME>
m-xylene

> <DEFINITION>
A xylene carrying methyl groups at positions 1 and 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10590; CHEBI:25100

> <SYNONYM>
meta-xylene; m-Xylol; m-xylene; m-Xylene; m-methyltoluene; m-dimethylbenzene; 3-xylene; 1,3-Xylene; 1,3-Dimethylbenzol; 1,3-Dimethylbenzene

> <IUPAC_NAME>
1,3-xylene

> <FORMULA>
C8H10

> <MASS>
106.16500

> <MONOISOTOPIC_MASS>
106.07825

> <CHARGE>
0

> <SMILES>
Cc1cccc(C)c1

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

> <INCHIKEY>
IVSZLXZYQVIEFR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
605441

> <CAS_REGISTRY_NUMBER>
108-38-3

> <GMELIN_REGISTRY_NUMBER>
101390

> <REAXYS_REGISTRY_NUMBER>
605441

> <CHEMIDPLUS>
108-38-3

> <KEGG_COMPOUND_ACCESSION>
C07208

> <METACYC_ACCESSION>
META-XYLENE

> <NIST_CHEMISTRY_WEBBOOK>
108-38-3

> <WIKIPEDIA_ACCESSION>
M-xylene

> <PUBMED_CITATION>
14755610; 22360283; 24389912

$$$$