RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186790
RefMet name	Menthyl isovalerate
Systematic name	(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 3-methylbutanoate
Synonyms	PubChem Synonyms
Exact mass	240.208930 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H28O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	47688 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	VYQSSWZYPCCBRN-HZSPNIEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Menthyl isovalerate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Menthyl isovalerate
External Links
Pubchem CID	119900
HMDB ID	HMDB0037211
Chemspider ID	107053
PhytoHub DB	PHUB002812
Spectral data for Menthyl isovalerate standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	4   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)