Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46264
Common Name:	Anisole
Systematic Name:	anisole
RefMet Name:	Anisole
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:	RDOXTESZEPMUJZ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Anisoles [C0000138]
ClassyFire direct parent:	Anisoles [C0000138]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7519
CHEBI ID:	16579
HMDB ID:	HMDB0033895
KEGG ID:	C01403
Chemspider ID:	7238
BMRB ID:	bmse010217
MetaCyc ID:	CPD-395
Natural Products Atlas ID:	NP018776
EPA CompTox DB:	DTXCID2021608
Plant Metabolite Hub(Pmhub):	MS000017235

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