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CHEBI:15984 - N-(4-nitrophenyl)-3-oxovalidamine

ChEBI IDCHEBI:15984
ChEBI NameN-(4-nitrophenyl)-3-oxovalidamine
Stars
ASCII NameN-(4-nitrophenyl)-3-oxovalidamine
Secondary ChEBI IDsCHEBI:1916, CHEBI:12036, CHEBI:20459
Last Modified6 February 2018
DownloadsMolfile
FormulaC13H16N2O6
Net Charge0
Average Mass296.279
Monoisotopic Mass296.10084
SMILESO=C1[C@@H](O)[C@@H](Nc2ccc([N+](=O)[O-])cc2)C[C@H](CO)[C@H]1O
InChIInChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1
InChIKeyJYWZXKMMEIJNKK-IGCXTIMSSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
N-(4-nitrophenyl)-3-oxovalidamine (CHEBI:15984) is a C-nitro compound (CHEBI:35716)
N-(4-nitrophenyl)-3-oxovalidamine (CHEBI:15984) is a cyclic ketone (CHEBI:3992)
N-(4-nitrophenyl)-3-oxovalidamine (CHEBI:15984) is a secondary amino compound (CHEBI:50995)
N-(4-nitrophenyl)-3-oxovalidamine (CHEBI:15984) is a secondary α-hydroxy ketone (CHEBI:2468)
N-(4-nitrophenyl)-3-oxovalidamine (CHEBI:15984) is a substituted aniline (CHEBI:48975)
N-(4-nitrophenyl)-3-oxovalidamine (CHEBI:15984) is a triol (CHEBI:27136)
IUPAC Name 
(2R,3R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-[(4-nitrophenyl)amino]cyclohexanone
Synonyms  Source
4-Nitrophenyl-3-ketovalidamineKEGG COMPOUND
p-Nitrophenyl-3-ketovalidamineKEGG COMPOUND
N-(4-Nitrophenyl)-3-ketovalidamineKEGG COMPOUND
UniProt Name  Source
4-nitrophenyl-3-ketovalidamineUniProt
Manual XrefsDatabases
C03995KEGG COMPOUND