RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137317
RefMet name	Dimefline hydrochloride
Systematic name	8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-chromen-4-one;hydrochloride
Synonyms	PubChem Synonyms
Exact mass	359.128822 (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	C20H22ClNO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69914 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H21NO3.ClH/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14;/h5-11H,12H2,1-4H3;1H
InChIKey	RCISIXJGNBXXPZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(=O)c2ccc(c(CN(C)C)c2oc1c1ccccc1)OC.Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavones
Distribution of Dimefline hydrochloride 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 Dimefline hydrochloride
External Links
Pubchem CID	443942
ChEBI ID	31495
KEGG ID	C12717
EPA CompTox	DTXCID5028243
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)