RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118468
RefMet name	Montanol
Systematic name	(E,6R)-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,3,6-trimethyl-non-3-en-5-one
Synonyms	PubChem Synonyms
Exact mass	352.261360 (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	C21H36O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70862 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H 3/b17-13+,18-10+/t16-,20-,21+/m1/s1
InChIKey	CFWFJIRDZVFKJB-GRZKGYEASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)/C(=C/C(=O)[C@H](C)CCC[C@@]1(C)[C@@H](CC/C(=C\CO)/CO1)O)/C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Montanol 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 Montanol
External Links
Pubchem CID	11953925
ChEBI ID	6991
KEGG ID	C09137
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)