MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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bupropion

	Properties	Image
MNX_ID	MNXM97214
reference	chebi:3219
formula	C₁₃H₁₈ClNO
global charge	0
mol weight	239.746
InChIKey	SNPPWIUOZRMYNY-UHFFFAOYSA-N
InChI	InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
SMILES	CC(NC(C)(C)C)C(=O)C1=CC=CC(Cl)=C1

MNX internals

InChI (mnx)	InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9?
SMILES (mnx)	[CH3:1][CH:9]([C:12]([C:10]1=[CH:8][C:11]([Cl:14])=[CH:7][CH:5]=[CH:6]1)=[O:16])[NH:15][C:13]([CH3:2])([CH3:3])[CH3:4]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:3219 chebi:3219 SNPPWIUOZRMYNY-UHFFFAOYSA-N	bupropion 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one Bupropion
kegg.compound:C06860 keggC:C06860 SNPPWIUOZRMYNY-UHFFFAOYSA-N	Bupropion
kegg.drug:D07591 keggD:D07591 SNPPWIUOZRMYNY-UHFFFAOYSA-N	Bupropion (INN)
hmdb:HMDB0001510 SNPPWIUOZRMYNY-UHFFFAOYSA-N	Bupropion (+-)-1-(3-Chlorophenyl)-2-((1,1-dimethylethyl)amino)-1-propanone (+-)-Bupropion 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one Amfebutamona Amfebutamone Amfebutamonum Bupropion hydrochloride Bupropion hydrochloride, (+-)-isomer Bupropion, (+-)-isomer Esteve brand OF bupropion hydrochloride GlaxoSmithKline brand 1 OF bupropion hydrochloride GlaxoSmithKline brand 2 OF bupropion hydrochloride Quomen Wellbatrin Wellbutrin Zyban Zyban (anti-smoking) Zyban (bupropion) Zyntabac bupropion glaxo Wellcome brand 1 OF bupropion hydrochloride glaxo Wellcome brand 2 OF bupropion hydrochloride glaxo Wellcome brand 3 OF bupropion hydrochloride
seed.compound:cpd04214 seedM:cpd04214 SNPPWIUOZRMYNY-UHFFFAOYSA-O	Bupropion (+-)-1-(3-chlorophenyl)-2-((1,1-dimethylethyl)amino)-1-propanone (-)-2-(tert-butylamino)-3'-chloropropiophenone 1-propanone, 1-(3-chlorophenyl)-2-((1,1-dimethylethyl)amino)-,(+-)- alpha-(tert-butylamino)-m-chloropropiophenone amfebutamonum bupropion
metacyc.compound:CPD-3481 metacycM:CPD-3481 SNPPWIUOZRMYNY-UHFFFAOYSA-O	bupropion (+-)-1-(3-chlorophenyl)-2-((1,1-dimethylethyl)amino)-1-propanone (-)-2-(tert-butylamino)-3'-chloropropiophenone 1-propanone, 1-(3-chlorophenyl)-2-((1,1-dimethylethyl)amino)-,(+-)- alpha-(tert-butylamino)-m-chloropropiophenone amfebutamonum
hmdb:HMDB01510 keggC:M_C06860 keggD:M_D07591 seedM:M_cpd04214	secondary/obsolete/fantasy identifier