EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:224866 - Prugosene A3

ChEBI IDCHEBI:224866
ChEBI NamePrugosene A3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O5
Net Charge0
Average Mass452.591
Monoisotopic Mass452.25627
SMILESCC1=C[C@](C)(O)[C@@H](/C(C)=C/C=C/C=C/C=C/C=C/[C@@]2(C)[C@@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)O[C@H]1C
InChIInChI=1S/C28H36O5/c1-18(23-27(6,31)17-19(2)21(4)32-23)15-13-11-9-8-10-12-14-16-26(5)24-20(3)22(29)28(26,7)25(30)33-24/h8-17,20-21,23-24,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,23+,24+,26-,27-,28-/m0/s1
InChIKeyCVXQCMWFBBVLLA-PFNSAWHESA-N
Species of MetaboliteComponentSourceComments
Talaromyces rugulosus (ncbitaxon:121627) - DOI (10.1016/j.tet.2007.09.025)
ChEBI Ontology
Outgoing Relation(s)
Prugosene A3 (CHEBI:224866) is a δ-lactone (CHEBI:18946)
IUPAC Name 
(1R,4S,6R,7R)-7-[(1E,3E,5E,7E,9E)-10-[(2R,3S,6S)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
Manual XrefsDatabases
78440431ChemSpider