RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0022688
RefMet name	Ephedrine
Systematic name	(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
Synonyms	PubChem Synonyms
Exact mass	165.115364 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H15NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43520 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
InChIKey	KWGRBVOPPLSCSI-WPRPVWTQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]([C@@H](c1ccccc1)O)NC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Phenylpropanes
Distribution of Ephedrine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Ephedrine
External Links
Pubchem CID	9294
ChEBI ID	15407
KEGG ID	C01575
HMDB ID	HMDB0015451
Chemspider ID	8935
EPA CompTox	DTXCID60196650
Spectral data for Ephedrine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)