CHEBI:31486 - dihydro-nogalonic acid methyl ester

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ChEBI Name dihydro-nogalonic acid methyl ester
ChEBI ID CHEBI:31486
Definition A dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C21H18O8
Net Charge 0
Average Mass 398.367
Monoisotopic Mass 398.10017
InChI InChI=1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3
InChIKey PUVXBJLNMVCYJW-UHFFFAOYSA-N
SMILES C1=CC(=C2C(=C1)C(C=3C(C2=O)=C(C(=C(C3)CC(OC)=O)C(CC(O)C)=O)O)=O)O
ChEBI Ontology
Outgoing dihydro-nogalonic acid methyl ester (CHEBI:31486) is a β-hydroxy ketone (CHEBI:55380)
dihydro-nogalonic acid methyl ester (CHEBI:31486) is a dihydroxyanthraquinone (CHEBI:37484)
dihydro-nogalonic acid methyl ester (CHEBI:31486) is a methyl ester (CHEBI:25248)
dihydro-nogalonic acid methyl ester (CHEBI:31486) is a polyketide (CHEBI:26188)
dihydro-nogalonic acid methyl ester (CHEBI:31486) is a polyphenol (CHEBI:26195)
IUPAC Name
methyl [4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl]acetate
Synonyms Sources
2-[4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-diketo-2-anthryl]acetic acid methyl ester ChEBI
dihydro-nogalonic acid methyl ester KEGG COMPOUND
methyl 2-[4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-dioxo-2-anthryl]acetate ChEBI
Manual Xref Database
C12418 KEGG COMPOUND
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Last Modified
22 February 2019
General Comment
2019-02-22 Relavant articles: Kunnari, T., Kantola, J., Ylihonko, K., Klika, K.D., Mäntsälä, P. and Hakala, J. (1999) Hybrid compounds derived from the combination of anthracycline and actinorhodin biosynthetic pathways. J. Chem. Soc. Perkin Trans. 2, 8, 1649-1652.