Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:33:22 UTC
Update Date2022-08-31 06:39:52 UTC
Metabolite IDMMDBc0015788
Metabolite Identification
Common NamePenostatin A
DescriptionPenostatin A belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Penostatin A is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC22H32O3
Average Mass344.495
Monoisotopic Mass344.23514489
IUPAC Name(3S,4aR,8R,9aS,9bS)-8-hydroxy-2-methyl-3-[(1E)-non-1-en-1-yl]-3H,4aH,5H,7H,8H,9H,9aH,9bH-cyclopenta[f]chromen-5-one
Traditional Name(3S,4aR,8R,9aS,9bS)-8-hydroxy-2-methyl-3-[(1E)-non-1-en-1-yl]-3H,4aH,7H,8H,9H,9aH,9bH-cyclopenta[f]chromen-5-one
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCC)=C(\[H])[C@]1([H])O[C@@]2([H])C(=O)C=C3C[C@]([H])(O)C[C@@]3([H])[C@]2([H])C=C1C
InChI Identifier
InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-10-21-15(2)11-19-18-14-17(23)12-16(18)13-20(24)22(19)25-21/h9-11,13,17-19,21-23H,3-8,12,14H2,1-2H3/b10-9+/t17-,18+,19-,21-,22+/m0/s1
InChI KeyONCGMAFAIBLDNP-GYGBFYAFSA-N