Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37948
Common Name:	Pseudoephedrine
Systematic Name:	(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
RefMet Name:	Pseudoephedrine
Synonyms:	[PubChem Synonyms]
Exact Mass:	165.1154 (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:	C10H15NO
InChIKey:	KWGRBVOPPLSCSI-WCBMZHEXSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpropanes [C0002811]
ClassyFire direct parent:	Phenylpropanes [C0002811]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H]([C@H](c1ccccc1)O)NC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7028
CHEBI ID:	51209
HMDB ID:	HMDB0001943
KEGG ID:	C02765
Chemspider ID:	6761
METLIN ID:	2189
MetaCyc ID:	CPD-9954
NP-MRD ID(NMR):	NP0000736
EPA CompTox DB:	DTXCID60196650
Plant Metabolite Hub(Pmhub):	MS000000579

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