CHEBI:44598 - 5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid

ChEBI IDCHEBI:44598
ChEBI Name5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid
Stars
DefinitionA dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9.
Last Modified1 February 2017
DownloadsMolfile
FormulaC18H26N2O4
Net Charge0
Average Mass334.416
Monoisotopic Mass334.18926
SMILESO=C(O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1
InChIInChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)
InChIKeyRKJXWOJUCCBWSC-UHFFFAOYSA-N
Roles Classification
Biological Role:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
ChEBI Ontology
Outgoing Relation(s)
5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid (CHEBI:44598) has functional parent glutaric acid (CHEBI:17859)
5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid (CHEBI:44598) has role epitope (CHEBI:53000)
5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid (CHEBI:44598) is a dicarboxylic acid monoamide (CHEBI:35735)
5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid (CHEBI:44598) is a piperidine N-oxide (CHEBI:48724)
IUPAC Name 
5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid
Manual XrefsDatabases
NOXPDBeChem
35C8PDB
DB08289DrugBank
Citations