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CHEBI:65464 - balsaminolate

Default Structure
ChEBI IDCHEBI:65464
ChEBI Namebalsaminolate
Stars
DefinitionAn organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme.
Last Modified19 November 2012
DownloadsMolfile
FormulaC12H9O4.Na
Net Charge0
Average Mass240.190
Monoisotopic Mass240.03985
SMILESO=C1C([O-])=C(CCO)C(=O)c2ccccc21.[Na+]
InChIInChI=1S/C12H10O4.Na/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16;/h1-4,13,16H,5-6H2;/q;+1/p-1
InChIKeyNNKGFBSOJQBFRK-UHFFFAOYSA-M
Species of MetaboliteComponentSourceComments
Impatiens balsamina (ncbitaxon:63779) aerial part (BTO:0001658) PubMed (12033510)
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
cyclooxygenase 2 inhibitor  A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2.
ChEBI Ontology
Outgoing Relation(s)
balsaminolate (CHEBI:65464) has part 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate (CHEBI:71183)
balsaminolate (CHEBI:65464) has role cyclooxygenase 2 inhibitor (CHEBI:50629)
balsaminolate (CHEBI:65464) has role metabolite (CHEBI:25212)
balsaminolate (CHEBI:65464) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate
Synonym  Source
sodium 2-hydroxide-3-(2-hydroxyethyl)napthalene-1,4-dioneChEBI
Registry NumbersSources
Reaxys:9597370Reaxys
Citations