Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42824
Common Name:	Rimantadine
Systematic Name:	1-(adamantan-1-yl)ethan-1-amine
RefMet Name:	Rimantadine
Synonyms:	[PubChem Synonyms]
Exact Mass:	179.1674 (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:	C12H21N
InChIKey:	UBCHPRBFMUDMNC-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Monoalkylamines [C0000469]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C12CC3CC(CC(C3)C2)C1)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5071
CHEBI ID:	193858
HMDB ID:	HMDB0014621
KEGG ID:	C07236
Chemspider ID:	4893
EPA CompTox DB:	DTXCID503561
Plant Metabolite Hub(Pmhub):	MS000002790

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