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
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C10 isoprenoids
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
CHEBI ID:	104
HMDB ID:	HMDB0041264
KEGG ID:	C09870
Chemspider ID:	191402
MetaCyc ID:	CPD-5761
Plant Metabolite Hub(Pmhub):	MS000021094
PhytoHub ID:	PHUB000064

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	218.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.30 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	3.30
Molar Refractivity:	57.41
Fraction sp3 Carbons:	0.92
sp3 Carbons:	11

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