CHEBI:132051 - desmethylranitidine

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ChEBI Name desmethylranitidine ChEBI ID CHEBI:132051 Definition A member of the class of furans that is a metabolite of ranitidine in rats and humans. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C12H20N4O3S Net Charge 0 Average Mass 300.379 Monoisotopic Mass 300.12561 InChI InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 InChIKey WZLBVRXZNDXPPW-UHFFFAOYSA-N SMILES [O-][N+](=O)C=C(NCCSCC=1OC(CNC)=CC1)NC Metabolite of Species Details Rattus norvegicus (NCBI:txid10116) See: PubMed Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: PubMed Homo sapiens (NCBI:txid9606) See: MetaboLights Study Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) Biological Role(s): drug metabolite rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. View more via ChEBI Ontology ChEBI Ontology Outgoing desmethylranitidine (CHEBI:132051) has role drug metabolite (CHEBI:49103) desmethylranitidine (CHEBI:132051) has role human urinary metabolite (CHEBI:84087) desmethylranitidine (CHEBI:132051) has role rat metabolite (CHEBI:86264) desmethylranitidine (CHEBI:132051) is a C-nitro compound (CHEBI:35716) desmethylranitidine (CHEBI:132051) is a furans (CHEBI:24129) desmethylranitidine (CHEBI:132051) is a organic sulfide (CHEBI:16385) desmethylranitidine (CHEBI:132051) is a secondary amino compound (CHEBI:50995) IUPAC Name N1-methyl-N'1-{2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-nitroethene-1,1-diamine Synonyms Sources 5-Desmethylranitidine ChemIDplus desmethyl ranitidine ChEBI Manual Xref Database 8555507 ChemSpider View more database links Registry Numbers Types Sources 6425877 Reaxys Registry Number Reaxys 66357-25-3 CAS Registry Number ChemIDplus Citations Types Sources 11128045 PubMed citation Europe PMC 2760148 PubMed citation Europe PMC 4008551 PubMed citation Europe PMC 6117305 PubMed citation Europe PMC 6119773 PubMed citation Europe PMC 6133718 PubMed citation Europe PMC 6252316 PubMed citation Europe PMC 6271798 PubMed citation Europe PMC 6281996 PubMed citation Europe PMC 6284777 PubMed citation Europe PMC 7645303 PubMed citation Europe PMC Last Modified 07 December 2016