EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:77842 - stipitatate(1−)

ChEBI IDCHEBI:77842
ChEBI Namestipitatate(1−)
Stars
ASCII Namestipitatate(1-)
DefinitionA hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified22 May 2014
SubmitterKAX
DownloadsMolfile
FormulaC8H5O5
Net Charge-1
Average Mass181.123
Monoisotopic Mass181.01425
SMILESO=C([O-])c1cc(O)cc(=O)c(O)c1
InChIInChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-1
InChIKeyANEBWDNUQVPSJT-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
stipitatate(1−) (CHEBI:77842) is a 5-oxo monocarboxylic acid anion (CHEBI:35975)
stipitatate(1−) (CHEBI:77842) is a hydroxy monocarboxylic acid anion (CHEBI:36059)
stipitatate(1−) (CHEBI:77842) is conjugate acid of stipitatate(2−) (CHEBI:57587)
stipitatate(1−) (CHEBI:77842) is conjugate base of stipitatic acid (CHEBI:15957)
Incoming Relation(s)
stipitatic acid (CHEBI:15957) is conjugate acid of stipitatate(1−) (CHEBI:77842)
stipitatate(2−) (CHEBI:57587) is conjugate base of stipitatate(1−) (CHEBI:77842)
IUPAC Name 
3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
UniProt Name  Source
stipitatateUniProt