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CHEBI:57730 - 2-hydroxy-4-nitrophenolate

ChEBI IDCHEBI:57730
ChEBI Name2-hydroxy-4-nitrophenolate
Stars
DefinitionA phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3.
Last Modified21 October 2015
DownloadsMolfile
FormulaC6H4NO4
Net Charge-1
Average Mass154.101
Monoisotopic Mass154.01458
SMILESO=[N+]([O-])c1ccc([O-])c(O)c1
InChIInChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1
InChIKeyXJNPNXSISMKQEX-UHFFFAOYSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
2-hydroxy-4-nitrophenolate (CHEBI:57730) has role human xenobiotic metabolite (CHEBI:76967)
2-hydroxy-4-nitrophenolate (CHEBI:57730) is a phenolate anion (CHEBI:50525)
2-hydroxy-4-nitrophenolate (CHEBI:57730) is conjugate base of 4-nitrocatechol (CHEBI:16318)
Incoming Relation(s)
4-nitrocatechol (CHEBI:16318) is conjugate acid of 2-hydroxy-4-nitrophenolate (CHEBI:57730)
IUPAC Name 
2-hydroxy-4-nitrophenolate
Synonyms  Source
2-hydroxy-4-nitrobenzen-1-olateChEBI
4-nitrocatechol-1-ateChEBI
UniProt Name  Source
4-nitrocatecholUniProt
Registry NumbersSources
Reaxys:3949299Reaxys