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

Feedback

loperamide

	Properties	Image
MNX_ID	MNXM4038
reference	chebi:6532
formula	C₂₉H₃₃ClN₂O₂
global charge	0
mol weight	477.048
InChIKey	RDOIQAHITMMDAJ-UHFFFAOYSA-N
InChI	InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
SMILES	CN(C)C(=O)C(CCN1CCC(O)(C2=CC=C(Cl)C=C2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
SMILES (mnx)	[CH3:1][N:31]([CH3:2])[C:27]([C:29]([CH2:19][CH2:22][N:32]1[CH2:20][CH2:17][C:28]([C:23]2=[CH:14][CH:16]=[C:26]([Cl:30])[CH:15]=[CH:13]2)([OH:34])[CH2:18][CH2:21]1)([C:24]1=[CH:9][CH:5]=[CH:3][CH:6]=[CH:10]1)[C:25]1=[CH:11][CH:7]=[CH:4][CH:8]=[CH:12]1)=[O:33]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-213155 reactomeM:R-ALL-213155 CHEBI:6532 chebi:6532 RDOIQAHITMMDAJ-UHFFFAOYSA-N	loperamide 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide Loperamide loperamida loperamidum
seed.compound:cpd04357 seedM:cpd04357 kegg.compound:C07080 keggC:C07080 RDOIQAHITMMDAJ-UHFFFAOYSA-N RDOIQAHITMMDAJ-UHFFFAOYSA-O	Loperamide
kegg.drug:D08144 keggD:D08144 RDOIQAHITMMDAJ-UHFFFAOYSA-N	Loperamide (INN) Diamide (TN)
hmdb:HMDB0004999 RDOIQAHITMMDAJ-UHFFFAOYSA-N	Loperamide 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide Apo-loperamide Diamide Hydrochloride, loperamide Imodium Imodium a-D Imodium a-D caplets Kaopectate II Loperacap Loperamida Loperamide hydrochloride Loperamide monohydrochloride Loperamidum Maalox anti-diarrheal Monohydrochloride, loperamide Nu-loperamide PMS-Loperamide Rho-loperamide imodium
CHEBI:86969 chebi:86969 RDOIQAHITMMDAJ-UHFFFAOYSA-O	loperamide(1+) 4-(4-chlorophenyl)-1-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-hydroxypiperidin-1-ium loperamide cation
hmdb:HMDB04999 keggC:M_C07080 keggD:M_D08144 seedM:M_cpd04357	secondary/obsolete/fantasy identifier