Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:27:08 UTC
Update Date2022-08-31 06:22:32 UTC
Metabolite IDMMDBc0004496
Metabolite Identification
Common NamePenikellide B
Description6-{2-[(acetyloxy)methyl]-6-hydroxy-4-methylphenoxy}-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 6-{2-[(acetyloxy)methyl]-6-hydroxy-4-methylphenoxy}-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid.
Structure
Synonyms
ValueSource
6-{2-[(acetyloxy)methyl]-6-hydroxy-4-methylphenoxy}-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoateGenerator
Molecular FormulaC24H30O8
Average Mass446.496
Monoisotopic Mass446.194067926
IUPAC Name6-{2-[(acetyloxy)methyl]-6-hydroxy-4-methylphenoxy}-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid
Traditional Name6-{2-[(acetyloxy)methyl]-6-hydroxy-4-methylphenoxy}-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CC(C)C)(OC)C1=C(OC)C(C(O)=O)=C(OC2=C(COC(C)=O)C=C(C)C=C2O)C=C1
InChI Identifier
InChI=1S/C24H30O8/c1-13(2)9-20(29-5)17-7-8-19(21(24(27)28)23(17)30-6)32-22-16(12-31-15(4)25)10-14(3)11-18(22)26/h7-8,10-11,13,20,26H,9,12H2,1-6H3,(H,27,28)/t20-/m0/s1
InChI KeyKHTVQHHROPEJOZ-FQEVSTJZSA-N