Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:06:16 UTC
Update Date2022-08-31 06:44:44 UTC
Metabolite IDMMDBc0018957
Metabolite Identification
Common NamePhomopsolide B
DescriptionPhomopsolide B belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Phomopsolide B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC15H20O6
Average Mass296.319
Monoisotopic Mass296.125988364
IUPAC Name(2S,3S)-2-[(1E,3S,4S)-3,4-dihydroxypent-1-en-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methylbut-2-enoate
Traditional Name(2S,3S)-2-[(1E,3S,4S)-3,4-dihydroxypent-1-en-1-yl]-6-oxo-2,3-dihydropyran-3-yl (2E)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\C)C(=O)O[C@@]1([H])C=CC(=O)O[C@@]1([H])C(\[H])=C(/[H])[C@]([H])(O)[C@]([H])(C)O
InChI Identifier
InChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11-,12-,13-/m0/s1
InChI KeyJTHHOHSDOJJNFN-HIWLEQICSA-N