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CHEBI:140643 - 6-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}hexanoic acid

ChEBI IDCHEBI:140643
ChEBI Name6-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}hexanoic acid
Stars
DefinitionA C-nitro compound that is 6-phosphonohexanoic acid in which the phosphono function is esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9.
Last Modified30 April 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC13H18NO7P
Net Charge0
Average Mass331.261
Monoisotopic Mass331.08209
SMILESO=C(O)CCCCCP(=O)(O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18NO7P/c15-13(16)4-2-1-3-9-22(19,20)21-10-11-5-7-12(8-6-11)14(17)18/h5-8H,1-4,9-10H2,(H,15,16)(H,19,20)
InChIKeyARWNSSBHKYKVRY-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
6-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}hexanoic acid (CHEBI:140643) is a C-nitro compound (CHEBI:35716)
6-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}hexanoic acid (CHEBI:140643) is a carboxylic acid (CHEBI:33575)
6-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}hexanoic acid (CHEBI:140643) is a phosphonic ester (CHEBI:37735)
IUPAC Name 
6-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}hexanoic acid
Synonym  Source
6-[hydroxy[(4-nitrophenyl)methoxy]phosphinyl]hexanoic acidChEBI
Registry NumbersSources
Reaxys:8639551Reaxys
Citations