Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38769
Common Name:	Eugenol
Systematic Name:	2-methoxy-4-(prop-2-en-1-yl)phenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	164.0837 (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:	C10H12O2
InChIKey:	RRAFCDWBNXTKKO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Methoxyphenols [C0000190]
ClassyFire direct parent:	Methoxyphenols [C0000190]
MoNA MS spectra:	View MS spectra
SMILES:	C=CCc1ccc(c(c1)OC)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3314
CHEBI ID:	4917
HMDB ID:	HMDB0005809
KEGG ID:	C10453
Chemspider ID:	13876103
METLIN ID:	4022
BMRB ID:	bmse010053
MetaCyc ID:	CPD-6481
EPA CompTox DB:	DTXCID90617
Plant Metabolite Hub(Pmhub):	MS000002258

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