RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029975
RefMet name	Lemobiline
Systematic name	2,2,3,9-tetramethyl-3H-furo[2,3-b]quinolin-4-one
Synonyms	PubChem Synonyms
Exact mass	243.125929 (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	C15H17NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69515 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H17NO2/c1-9-12-13(17)10-7-5-6-8-11(10)16(4)14(12)18-15(9,2)3/h5-9H,1-4H3
InChIKey	BXTFNWWMVUHWQA-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1c2c(=O)c3ccccc3n(C)c2OC1(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Dihydrofuranoquinolines
Sub Class	Dihydrofuranoquinolines
Distribution of Lemobiline 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 Lemobiline
External Links
Pubchem CID	442917
ChEBI ID	6406
KEGG ID	C10705
EPA CompTox	DTXCID00964436
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)