Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49297
Common Name:	Menthyl acetate
Systematic Name:	(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate
RefMet Name:	Menthyl acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	198.1620 (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:	C12H22O2
InChIKey:	XHXUANMFYXWVNG-ADEWGFFLSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	220674
HMDB ID:	HMDB0041264
KEGG ID:	C09870
Chemspider ID:	191402
MetaCyc ID:	CPD-5761
Plant Metabolite Hub(Pmhub):	MS000021094

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