RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029899
RefMet name	Balfourodine
Systematic name	(2R)-2-(1-hydroxy-1-methyl-ethyl)-8-methoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one
Synonyms	PubChem Synonyms
Exact mass	289.131409 (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	C16H19NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69495 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(18)9-6-5-7-11(20-4)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1
InChIKey	VPNKCPHNFBSHAP-GFCCVEGCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)([C@H]1Cc2c(=O)c3cccc(c3n(C)c2O1)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Dihydrofuranoquinolines
Sub Class	Dihydrofuranoquinolines
Distribution of Balfourodine 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 Balfourodine
External Links
Pubchem CID	442888
ChEBI ID	2985
KEGG ID	C10647
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)