Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69495
Common Name:	Balfourodine
Systematic Name:	(2R)-2-(1-hydroxy-1-methyl-ethyl)-8-methoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one
RefMet Name:	Balfourodine
Synonyms:	AC1L9DL2; C10647 [PubChem Synonyms]
Exact Mass:	289.1314 (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:	C16H19NO4
InChIKey:	VPNKCPHNFBSHAP-GFCCVEGCSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Dihydrofuranoquinolines [C0001780]
ClassyFire direct parent:	Dihydrofuranoquinolines [C0001780]
SMILES:	CC(C)([C@H]1Cc2c(=O)c3cccc(c3n(C)c2O1)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442888
KEGG ID:	C10647
Plant Metabolite Hub(Pmhub):	MS000021807

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