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CHEBI:83498 - ranitidine N-oxide

ChEBI IDCHEBI:83498
ChEBI Nameranitidine N-oxide
Stars
ASCII Nameranitidine N-oxide
DefinitionA N-oxide derivative of ranitidine.
Last Modified13 November 2014
DownloadsMolfile
FormulaC13H22N4O4S
Net Charge0
Average Mass330.410
Monoisotopic Mass330.13618
SMILES[H]C(=C(NC)NCCSCc1ccc(CN(C)(C)=O)o1)[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3
InChIKeyDFJVUWAHTQPQCV-UHFFFAOYSA-N
Roles Classification
Biological Roles:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
ranitidine N-oxide (CHEBI:83498) has role drug metabolite (CHEBI:49103)
ranitidine N-oxide (CHEBI:83498) has role marine xenobiotic metabolite (CHEBI:83399)
ranitidine N-oxide (CHEBI:83498) is a C-nitro compound (CHEBI:35716)
ranitidine N-oxide (CHEBI:83498) is a N-oxide (CHEBI:35580)
ranitidine N-oxide (CHEBI:83498) is a furans (CHEBI:24129)
IUPAC Name 
N-{2-[({5-[(dimethylnitroryl)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine
Registry NumbersSources
Reaxys:8395193Reaxys
Citations