CHEBI:66942 - 4-oxo-4-(pyridin-3-yl)butanoate

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ChEBI Name 4-oxo-4-(pyridin-3-yl)butanoate
ChEBI ID CHEBI:66942
Definition A carboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-oxo-4-(pyridin-3-yl)butanoic acid. The major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information ChemicalBook:CB2409023, eMolecules:17665709, eMolecules:29913747, eMolecules:35779400, eMolecules:36749934, eMolecules:1937450, eMolecules:24639358
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Formula C9H8NO3
Net Charge -1
Average Mass 178.16470
Monoisotopic Mass 178.05097
InChI InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)/p-1
InChIKey JGSUNMCABQUBOY-UHFFFAOYSA-M
SMILES [O-]C(=O)CCC(=O)c1cccnc1
ChEBI Ontology
Outgoing 4-oxo-4-(pyridin-3-yl)butanoate (CHEBI:66942) is a carboxylic acid anion (CHEBI:29067)
4-oxo-4-(pyridin-3-yl)butanoate (CHEBI:66942) is conjugate base of 4-oxo-4-(pyridin-3-yl)butanoic acid (CHEBI:66951)
Incoming 4-oxo-4-(pyridin-3-yl)butanoic acid (CHEBI:66951) is conjugate acid of 4-oxo-4-(pyridin-3-yl)butanoate (CHEBI:66942)
Synonym Source
4-oxo-4-(pyridin-3-yl)butanoate UniProt
Manual Xrefs Databases
CPD-14094 MetaCyc
HMDB0000992 HMDB
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Citation
Last Modified
03 August 2012
General Comment
2012-08-03 Needed for the new IUBMB reaction: 4-oxo-4-(pyridin-3-yl)butanal + NADP+ + H2O = 4-oxo-4-(pyridin-3-yl)butanoate + NADPH + H+