Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43326
Common Name:	Oxamniquine
Systematic Name:	(7-nitro-2-{[(propan-2-yl)amino]methyl}-1,2,3,4-tetrahydroquinolin-6-yl)methanol
RefMet Name:	Oxamniquine
Synonyms:	[PubChem Synonyms]
Exact Mass:	279.1583 (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:	C14H21N3O3
InChIKey:	XCGYUJZMCCFSRP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Nitroquinolines and derivatives [C0001155]
ClassyFire direct parent:	Nitroquinolines and derivatives [C0001155]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4612
CHEBI ID:	163445
HMDB ID:	HMDB0015228
KEGG ID:	C07341
Chemspider ID:	4451
EPA CompTox DB:	DTXCID803398
Plant Metabolite Hub(Pmhub):	MS000009352

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