Metabolomics Structure Database
|
MW REGNO: | 54461 |
Common Name: | Methylphenidate hydrochloride |
Systematic Name: | 2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium chloride |
RefMet Name: | Methylphenidate hydrochloride |
Synonyms: | methylphenidate HCl; methylphenidylacetate hydrochloride [PubChem Synonyms] |
Exact Mass: | |
Formula: | C14H20ClNO2 |
InChIKey: | JUMYIBMBTDDLNG-UHFFFAOYSA-N |
ClassyFire superclass: | Organic nitrogen compounds [C0004707] |
ClassyFire class: | Organonitrogen compounds [C0000278] |
ClassyFire subclass: | Amines [C0002449] |
ClassyFire direct parent: | Aralkylamines [C0003899] |
SMILES: | COC(=O)C(c1ccccc1)C1CCCC[NH2+]1.[Cl-] |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 10945497 |
CHEBI ID: | 31836 |
EPA CompTox DB: | DTXCID003299 |
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