Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42862
Common Name:	Carteolol
Systematic Name:	5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one
RefMet Name:	Carteolol
Synonyms:	[PubChem Synonyms]
Exact Mass:	292.1787 (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:	C16H24N2O3
InChIKey:	LWAFSWPYPHEXKX-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:	CC(C)(C)NCC(COc1cccc2c1CCC(=O)N2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2583
CHEBI ID:	3437
HMDB ID:	HMDB0014662
KEGG ID:	C06874
Chemspider ID:	2485
EPA CompTox DB:	DTXCID202746
Plant Metabolite Hub(Pmhub):	MS000001462

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