Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45842
Common Name:	2-Undecyl-4(1H)-quinolinone
Systematic Name:	2-undecyl-1,4-dihydroquinolin-4-one
RefMet Name:	2-Undecyl-4(1H)-quinolinone
Synonyms:	[PubChem Synonyms]
Exact Mass:	299.2249 (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:	C20H29NO
InChIKey:	KKSIGOUTTVXAKQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinolones and derivatives [C0000056]
ClassyFire direct parent:	Hydroquinolones [C0001716]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCc1cc(=O)c2ccccc2[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10063343
HMDB ID:	HMDB0032996
Chemspider ID:	8238884
Marine Natural Products DB:	CMNPD10107
Plant Metabolite Hub(Pmhub):	MS000046873

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