CHEBI:45068 - 6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid

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ChEBI Name 6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid
ChEBI ID CHEBI:45068
Definition An organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C16H23N2O8P
Net Charge 0
Average Mass 402.33620
Monoisotopic Mass 402.11920
InChI InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)
InChIKey WYHHVZLGTMCKOR-UHFFFAOYSA-N
SMILES OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): 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.
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ChEBI Ontology
Outgoing 6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid (CHEBI:45068) has functional parent hexanoic acid (CHEBI:30776)
6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid (CHEBI:45068) has role epitope (CHEBI:53000)
6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid (CHEBI:45068) is a C-nitro compound (CHEBI:35716)
6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid (CHEBI:45068) is a monocarboxylic acid (CHEBI:25384)
6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid (CHEBI:45068) is a organic phosphonate (CHEBI:37592)
IUPAC Name
6-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}hexanoic acid
Synonym Source
6-({4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}amino)hexanoic acid IUPAC
Manual Xrefs Databases
1YEJ PDB
DB08412 DrugBank
PNF PDBeChem
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Citation Waiting for Citations Type Source
9826512 PubMed citation Europe PMC
Last Modified
25 January 2017