RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135302
RefMet name	Linalool
Systematic name	3R,7-dimethylocta-1,6-dien-3-ol
Synonyms	PubChem Synonyms
Exact mass	154.135765 (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	C10H18O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28012 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1
InChIKey	CDOSHBSSFJOMGT-JTQLQIEISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C[C@@](C)(CCC=C(C)C)O 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 Linalool 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 Linalool
External Links
Pubchem CID	443158
LIPID MAPS	LMPR0102010013
ChEBI ID	17580
KEGG ID	C11388
Chemspider ID	391430
MetaCyc ID	CPD-8997
EPA CompTox	DTXCID305502
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)