Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69914
Common Name:	Dimefline hydrochloride
Systematic Name:	8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-chromen-4-one;hydrochloride
RefMet Name:	Dimefline hydrochloride
Synonyms:	Remeflin; DW-62; Demefline; NSC-114650; REC 7/0267 [PubChem Synonyms]
Exact Mass:	359.1288 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H22ClNO3
InChIKey:	RCISIXJGNBXXPZ-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Flavonoids [C0000334]
ClassyFire subclass:	O-methylated flavonoids [C0002585]
ClassyFire direct parent:	7-O-methylated flavonoids [C0002592]
SMILES:	Cc1c(=O)c2ccc(c(CN(C)C)c2oc1c1ccccc1)OC.Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443942
KEGG ID:	C12717
EPA CompTox DB:	DTXCID5028243

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y