Ketcher 03021715392D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:133855

> <NAME>
azanigerone D

> <DEFINITION>
An azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid.

> <STAR>
3

> <IUPAC_NAME>
7-[(2,4-dimethylhexanoyl)oxy]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid

> <FORMULA>
C19H23NO6

> <MASS>
361.390

> <MONOISOTOPIC_MASS>
361.15254

> <CHARGE>
0

> <SMILES>
C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O

> <INCHI>
InChI=1S/C19H23NO6/c1-5-10(2)6-11(3)18(25)26-19(4)15(21)8-12-7-14(17(23)24)20-9-13(12)16(19)22/h7-11,20H,5-6H2,1-4H3,(H,23,24)

> <INCHIKEY>
AUMZHLMRKNTBMN-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
22929036

> <PUBMED_CITATION>
22921072

$$$$