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CHEBI:31178 - aklanonic acid

ChEBI IDCHEBI:31178
ChEBI Nameaklanonic acid
Stars
DefinitionAn anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 5, a carboxymethyl group at position 2 and a 3-oxopentanoyl group at position 3.
Last Modified14 June 2016
DownloadsMolfile
FormulaC21H16O8
Net Charge0
Average Mass396.351
Monoisotopic Mass396.08452
SMILESCCC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)
InChIKeyOSKHFTHBEFJNCM-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
aklanonic acid (CHEBI:31178) is a dihydroxyanthraquinone (CHEBI:37484)
aklanonic acid (CHEBI:31178) is a oxo monocarboxylic acid (CHEBI:35871)
aklanonic acid (CHEBI:31178) is a polyphenol (CHEBI:26195)
aklanonic acid (CHEBI:31178) is conjugate acid of aklanonate (CHEBI:75309)
Incoming Relation(s)
methyl aklanonate (CHEBI:75311) has functional parent aklanonic acid (CHEBI:31178)
aklanonate (CHEBI:75309) is conjugate base of aklanonic acid (CHEBI:31178)
IUPAC Name 
[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetic acid
Synonym  Source
9,10-dioxo-9,10-dihydro-4,5-dihydroxy-3-(1-hydroxy-3-oxo-1-pentenyl)-2-anthraceneacetic acidChemIDplus
Manual XrefsDatabases
C12421KEGG COMPOUND
C00017707KNApSAcK
Registry NumbersSources
Reaxys:8520433Reaxys
CAS:91432-47-2KEGG COMPOUND
CAS:91432-47-2ChemIDplus
Citations