Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69515
Common Name:	Lemobiline
Systematic Name:	2,2,3,9-tetramethyl-3H-furo[2,3-b]quinolin-4-one
RefMet Name:	Lemobiline
Synonyms:	C10705; AC1L9DN5; 2,2,3,9-tetramethyl-3H-furo[2,3-b]quinolin-4-one [PubChem Synonyms]
Exact Mass:	243.1259 (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:	C15H17NO2
InChIKey:	BXTFNWWMVUHWQA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Dihydrofuranoquinolines [C0001780]
ClassyFire direct parent:	Dihydrofuranoquinolines [C0001780]
SMILES:	CC1c2c(=O)c3ccccc3n(C)c2OC1(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442917
CHEBI ID:	6406
KEGG ID:	C10705
EPA CompTox DB:	DTXCID00964436
Plant Metabolite Hub(Pmhub):	MS000021852

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