Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43319
Common Name:	Primaquine
Systematic Name:	N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine
RefMet Name:	Primaquine
Synonyms:	[PubChem Synonyms]
Exact Mass:	259.1685 (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:	C15H21N3O
InChIKey:	INDBQLZJXZLFIT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Aminoquinolines and derivatives [C0000053]
ClassyFire direct parent:	Aminoquinolines and derivatives [C0000053]
MoNA MS spectra:	View MS spectra
SMILES:	CC(CCCN)Nc1cc(cc2cccnc12)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4908
CHEBI ID:	8405
HMDB ID:	HMDB0015219
KEGG ID:	C07627
Chemspider ID:	4739
EPA CompTox DB:	DTXCID903509
Plant Metabolite Hub(Pmhub):	MS000001765

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