EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:78625 - clavaldehyde(1−)

ChEBI IDCHEBI:78625
ChEBI Nameclavaldehyde(1−)
Stars
ASCII Nameclavaldehyde(1-)
DefinitionA monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified12 August 2014
SubmitterAnne Morgat
DownloadsMolfile
FormulaC8H6NO5
Net Charge-1
Average Mass196.138
Monoisotopic Mass196.02515
SMILESO=C/C=C1\O[C@@H]2CC(=O)N2[C@H]1C(=O)[O-]
InChIInChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1
InChIKeyNABDJFSYSZIMMH-PBFISZAISA-M
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
clavaldehyde(1−) (CHEBI:78625) has role bacterial metabolite (CHEBI:76969)
clavaldehyde(1−) (CHEBI:78625) is a monocarboxylic acid anion (CHEBI:35757)
clavaldehyde(1−) (CHEBI:78625) is conjugate base of clavaldehyde (CHEBI:27819)
Incoming Relation(s)
clavaldehyde (CHEBI:27819) is conjugate acid of clavaldehyde(1−) (CHEBI:78625)
IUPAC Name 
(2R,3Z,5R)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
Synonym  Source
(3R,5R)-clavaldehyde(1−)SUBMITTER
UniProt Name  Source
(3R,5R)-clavulanate-9-aldehydeUniProt
Manual XrefsDatabases
CPD-9260MetaCyc