EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:58459 - pyrroloquinoline quinol(3−)

Default Structure
ChEBI IDCHEBI:58459
ChEBI Namepyrroloquinoline quinol(3−)
Stars
ASCII Namepyrroloquinoline quinol(3-)
DefinitionTrianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups.
Last Modified17 April 2014
DownloadsMolfile
FormulaC14H5N2O8
Net Charge-3
Average Mass329.200
Monoisotopic Mass329.00624
SMILESO=C([O-])c1cc(C(=O)[O-])c2c(n1)c(O)c(O)c1cc(C(=O)[O-])nc12
InChIInChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3
InChIKeyQZMUBZJJJKIXKV-UHFFFAOYSA-K
ChEBI Ontology
Outgoing Relation(s)
pyrroloquinoline quinol(3−) (CHEBI:58459) is a pyrroloquinoline (CHEBI:50918)
pyrroloquinoline quinol(3−) (CHEBI:58459) is a tricarboxylic acid trianion (CHEBI:27092)
pyrroloquinoline quinol(3−) (CHEBI:58459) is conjugate acid of pyrroloquinoline quinol(4−) (CHEBI:77660)
pyrroloquinoline quinol(3−) (CHEBI:58459) is conjugate base of pyrroloquinoline quinol (CHEBI:18356)
Incoming Relation(s)
pyrroloquinoline quinol (CHEBI:18356) is conjugate acid of pyrroloquinoline quinol(3−) (CHEBI:58459)
pyrroloquinoline quinol(4−) (CHEBI:77660) is conjugate base of pyrroloquinoline quinol(3−) (CHEBI:58459)
IUPAC Name 
4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
Synonym  Source
pyrroloquinoline quinol trianionChEBI
Registry NumbersSources
Gmelin:342620Gmelin