Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51734
Common Name:	m-xylene
Systematic Name:	1,3-xylene
RefMet Name:	m-Xylene
Synonyms:	1,3-Dimethylbenzol; 3-xylene; m-Xylol; m-dimethylbenzene; m-methyltoluene; meta-xylene [PubChem Synonyms]
Exact Mass:	106.0782 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H10
InChIKey:	IVSZLXZYQVIEFR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Xylenes [C0004208]
ClassyFire direct parent:	m-Xylenes [C0004209]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cccc(C)c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7929
CHEBI ID:	28488
HMDB ID:	HMDB0059810
BMRB ID:	bmse000554
MetaCyc ID:	META-XYLENE
NP-MRD ID(NMR):	NP0000800
Plant Metabolite Hub(Pmhub):	MS000019479

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y