EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:16666 - prephenic acid

ChEBI IDCHEBI:16666
ChEBI Nameprephenic acid
Stars
DefinitionAn oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1.
Secondary ChEBI IDsCHEBI:8399, CHEBI:26257, CHEBI:45028
Last Modified16 July 2015
DownloadsMolfile
FormulaC10H10O6
Net Charge0
Average Mass226.184
Monoisotopic Mass226.04774
SMILESO=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1
InChIInChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
InChIKeyFPWMCUPFBRFMLH-UHFFFAOYSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (17765195)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
ChEBI Ontology
Outgoing Relation(s)
prephenic acid (CHEBI:16666) has role Escherichia coli metabolite (CHEBI:76971)
prephenic acid (CHEBI:16666) has role plant metabolite (CHEBI:76924)
prephenic acid (CHEBI:16666) is a oxo dicarboxylic acid (CHEBI:36145)
prephenic acid (CHEBI:16666) is conjugate acid of (1s,4s)-prephenate(2−) (CHEBI:29934)
prephenic acid (CHEBI:16666) is conjugate acid of prephenate(2−) (CHEBI:57852)
Incoming Relation(s)
(1s,4s)-prephenic acid (CHEBI:84387) is a prephenic acid (CHEBI:16666)
(1s,4s)-prephenate(2−) (CHEBI:29934) is conjugate base of prephenic acid (CHEBI:16666)
prephenate(2−) (CHEBI:57852) is conjugate base of prephenic acid (CHEBI:16666)
Synonyms  Source
Prephenic acidKEGG COMPOUND
1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acidChemIDplus
1-carboxy-4-hydroxy-α-oxo-2,5-cyclohexadiene-1-propanoic acidChemIDplus
PREPHENIC ACIDPDBeChem
Manual XrefsDatabases
PREPDBeChem
DB08427DrugBank
Prephenic_acidWikipedia
HMDB0012283HMDB
C00019632KNApSAcK
Registry NumbersSources
Reaxys:2698270Reaxys
CAS:126-49-8ChemIDplus
Citations