RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029898
RefMet name	O-Methylptelefolonium
Systematic name	2-isopropenyl-4,6,8-trimethoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium
Synonyms	PubChem Synonyms
Exact mass	316.154883 (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	C18H22NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68205 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H22NO4/c1-10(2)14-9-13-17(22-6)12-7-11(20-4)8-15(21-5)16(12)19(3)18(13)23-14/h7-8,14H,1,9H2,2-6H3/q+1
InChIKey	GZDGTOJAUNXBGU-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)C1Cc2c(c3cc(cc(c3[n+](C)c2O1)OC)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Dihydrofuranoquinolines
Sub Class	Dihydrofuranoquinolines
Distribution of O-Methylptelefolonium 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 O-Methylptelefolonium
External Links
Pubchem CID	148759
ChEBI ID	7687
KEGG ID	C10732
EPA CompTox	DTXCID90876559
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)