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
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenylpropanes
ClassyFire direct parent:	Phenylpropanes
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

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	170.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.26 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	1
logP:	1.61
Molar Refractivity:	50.44
Fraction sp3 Carbons:	0.40
sp3 Carbons:	4

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.