RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040558
RefMet name	Erythrohydrobupropion
Systematic name	tert-butyl-[(1S,2R)-2-(3-chlorophenyl)-2-hydroxy-1-methyl-ethyl]ammonium
Synonyms	PubChem Synonyms
Exact mass	242.131167 (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	C13H21ClNO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71164 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/p+1/t9-,12-/m0/s1
InChIKey	NDPTTXIBLSWNSF-CABZTGNLSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]([C@@H](c1cccc(c1)Cl)O)[NH2+]C(C)(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Phenylpropanes
Distribution of Erythrohydrobupropion in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Erythrohydrobupropion
External Links
Pubchem CID	44229196
ChEBI ID	165201
HMDB ID	HMDB0012227
MetaCyc ID	CPD-3482
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)