Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154311
Common Name:	Buflomedil
Systematic Name:	4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	307.1784 (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:	C17H25NO4
InChIKey:	OWYLAEYXIQKAOL-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Ketones [C0000118]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(c(C(=O)CCCN2CCCC2)c(c1)OC)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2467
CHEBI ID:	94538
HMDB ID:	HMDB0249429
Drugbank ID:	DB13510
CHEMBL ID:	CHEMBL188921
Plant Metabolite Hub(Pmhub):	MS000001437

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