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

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(1S,2S)-pseudoephedrine

	Properties	Image
MNX_ID	MNXM7716
reference	chebi:132296
formula	C₁₀H₁₆NO
global charge	1
mol weight	166.244
InChIKey	KWGRBVOPPLSCSI-WCBMZHEXSA-O
InChI	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1
SMILES	C[NH2+][C@@H](C)[C@@H](O)C1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1
SMILES (mnx)	[CH3:1][C@@H:8]([C@H:10]([C:9]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[OH:12])[NH:11][CH3:2]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:132296 chebi:132296 KWGRBVOPPLSCSI-WCBMZHEXSA-O	(1S,2S)-pseudoephedrine (1S,2S)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium pseudoephedrine cation pseudoephedrine(1+)
kegg.compound:C02765 keggC:C02765 KWGRBVOPPLSCSI-WCBMZHEXSA-N	(+)-(1S,2S)-Pseudoephedrine (+)-Pseudoephedrine (1S,2S)-2-(Methylamino)-1-phenylpropan-1-ol Pseudoephedrine
seed.compound:cpd01785 seedM:cpd01785 KWGRBVOPPLSCSI-WCBMZHEXSA-O	(+)-Pseudoephedrine (1S,2S)-(+)-pseudoephedrine Pseudoephedrine pseudoephedrine
vmhM:pedrn vmhmetabolite:pedrn KWGRBVOPPLSCSI-WCBMZHEXSA-N	(+)-Pseudoephedrine (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
metacyc.compound:CPD-9954 metacycM:CPD-9954 KWGRBVOPPLSCSI-WCBMZHEXSA-O	(1S,2S)-pseudoephedrine (+)-(1S,2S)-pseudoephedrine (+)-threo-ephedrine (1S,2S)-(+)-pseudoephedrine (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol pseudoephedrine
kegg.drug:D08449 keggD:D08449 KWGRBVOPPLSCSI-WCBMZHEXSA-N	Pseudoephedrine (INN) Acunaso (TN) Neodurasina (TN)
hmdb:HMDB0001943 KWGRBVOPPLSCSI-WCBMZHEXSA-N	Pseudoephedrine (+) Threo-2-(methylamino)-1-phenyl-1-propanol (+)-(1S,2S)-Pseudoephedrine (+)-Pseudoephedrine (+)-Psi-ephedrine (+)-Threo-ephedrine (1S,2S)-(+)-Pseudoephedrine (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol (1S,2S)-Pseudoephedrine 1-Ephedrine 2-(Methylamino)-1-phenyl-1-propanol Acunaso Besan D-Isoephedrine D-Pseudoephedrine D-Pseudoephedrine base D-Psi-2-methylamino-1-phenyl-1-propanol D-Psi-ephedrine Ephedrine threo isomer Isoephedrine L(+)-Psi-ephedrine L-(+)-Pseudoephedrine Neodurasina Novafed Pseudoefedrina Pseudoephedrine D-form Pseudoephedrine HCL Pseudoephedrine ephedrine Pseudoephedrine hydrochloride Pseudoephedrinum Psi-ephedrin Psi-ephedrine Sudafed Threo isomer OF ephedrine pseudoephedrine trans-Ephedrine
CHEBI:51209 chebi:51209 KWGRBVOPPLSCSI-WCBMZHEXSA-N	pseudoephedrine (+) threo-2-(methylamino)-1-phenyl-1-propanol (+)-(1S,2S)-Pseudoephedrine (+)-Pseudoephedrine (+)-psi-Ephedrine (+)-threo-Ephedrine (1S,2S)-(+)-Pseudoephedrine (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol (1S,2S)-Pseudoephedrine 2-(Methylamino)-1-phenyl-1-propanol Isoephedrine L(+)-psi-Ephedrine L-(+)-Pseudoephedrine Pseudoephedrine Pseudoephedrine D-form Psi-ephedrin Psi-ephedrine d-Isoephedrine d-Pseudoephedrine d-psi-2-Methylamino-1-phenyl-1-propanol d-psi-Ephedrine pseudoefedrina pseudoephedrinum psi-ephedrine trans-Ephedrine
hmdb:HMDB01943 chebi:44 keggC:M_C02765 keggD:M_D08449 seedM:M_cpd01785 vmhM:M_pedrn	secondary/obsolete/fantasy identifier