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CHEBI:31486 - dihydro-nogalonic acid methyl ester

ChEBI IDCHEBI:31486
ChEBI Namedihydro-nogalonic acid methyl ester
Stars
DefinitionA 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.
Last Modified22 February 2019
DownloadsMolfile
FormulaC21H18O8
Net Charge0
Average Mass398.367
Monoisotopic Mass398.10017
SMILESCOC(=O)Cc1cc2c(c(O)c1C(=O)CC(C)O)C(=O)c1c(O)cccc1C2=O
InChIInChI=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
InChIKeyPUVXBJLNMVCYJW-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
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)
dihydro-nogalonic acid methyl ester (CHEBI:31486) is a β-hydroxy ketone (CHEBI:55380)
IUPAC Name 
methyl [4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl]acetate
Synonyms  Source
dihydro-nogalonic acid methyl esterKEGG COMPOUND
methyl 2-[4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-dioxo-2-anthryl]acetateChEBI
2-[4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-diketo-2-anthryl]acetic acid methyl esterChEBI
Manual XrefsDatabases
C12418KEGG COMPOUND