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CHEBI:132051 - desmethylranitidine

ChEBI IDCHEBI:132051
ChEBI Namedesmethylranitidine
Stars
DefinitionA member of the class of furans that is a metabolite of ranitidine in rats and humans.
Last Modified7 December 2016
SubmitterKeeva
DownloadsMolfile
FormulaC12H20N4O3S
Net Charge0
Average Mass300.384
Monoisotopic Mass300.12561
SMILESCNCc1ccc(CSCCNC(=C[N+](=O)[O-])NC)o1
InChIInChI=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
InChIKeyWZLBVRXZNDXPPW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
urine (BTO:0001419) PubMed (6281996)
- MetaboLights (MTBLS307)
Rattus norvegicus (ncbitaxon:10116) - PubMed (7645303)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
rat metabolite  Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).
ChEBI Ontology
Outgoing Relation(s)
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  Source
5-DesmethylranitidineChemIDplus
desmethyl ranitidineChEBI
Manual XrefsDatabases
8555507ChemSpider
Registry NumbersSources
Reaxys:6425877Reaxys
CAS:66357-25-3ChemIDplus
Citations