Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37994
Common Name:	m-Cresol
Systematic Name:	3-methylphenol
RefMet Name:	m-Cresol
Synonyms:	[PubChem Synonyms]
Exact Mass:	108.0575 (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:	C7H8O
InChIKey:	RLSSMJSEOOYNOY-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Cresols [C0001272]
ClassyFire direct parent:	Meta cresols [C0001273]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cccc(c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	342
CHEBI ID:	17231
HMDB ID:	HMDB0002048
KEGG ID:	C04447
Chemspider ID:	21105871
BMRB ID:	bmse000350
MetaCyc ID:	CPD-112
NP-MRD ID(NMR):	NP0000709
EPA CompTox DB:	DTXCID804200
Plant Metabolite Hub(Pmhub):	MS000016138

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