CHEBI:31178 - aklanonic acid

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ChEBI Name aklanonic acid
ChEBI ID CHEBI:31178
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C21H16O8
Net Charge 0
Average Mass 396.34690
Monoisotopic Mass 396.08452
InChI InChI=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)
InChIKey OSKHFTHBEFJNCM-UHFFFAOYSA-N
SMILES CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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 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 acid ChemIDplus
Manual Xrefs Databases
C00017707 KNApSAcK
C12421 KEGG COMPOUND
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Registry Numbers Types Sources
8520433 Reaxys Registry Number Reaxys
91432-47-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
3464736 PubMed citation Europe PMC
3862658 PubMed citation Europe PMC
9098068 PubMed citation Europe PMC
Last Modified
14 June 2016