Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:14:10 UTC
Update Date2022-08-31 06:26:20 UTC
Metabolite IDMMDBc0006853
Metabolite Identification
Common NameSculezonone B
Description2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)-2,3-dihydro-1H-phenalene-1,3-dione belongs to the class of organic compounds known as phenalanes. These are aromatic hydrocarbons containing a cyclohexene ring fused to both benzenes of a naphthalene ring system, so as to form a triad. 2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)-2,3-dihydro-1H-phenalene-1,3-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC20H20O9
Average Mass404.371
Monoisotopic Mass404.110732224
IUPAC Name2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)-2,3-dihydro-1H-phenalene-1,3-dione
Traditional Name2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)phenalene-1,3-dione
CAS Registry NumberNot Available
SMILES
COC1=C(O)C2=C3C(C(C)=C(O)C(O)=C3C(=O)C(O)(C2=O)C(C)(C)C(C)=O)=C1O
InChI Identifier
InChI=1S/C20H20O9/c1-6-8-9-10(13(23)12(6)22)17(26)20(28,19(3,4)7(2)21)18(27)11(9)15(25)16(29-5)14(8)24/h22-25,28H,1-5H3
InChI KeyNKDAVCHIYATDKS-UHFFFAOYSA-N