EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227723 - Penidioxolane A

ChEBI IDCHEBI:227723
ChEBI NamePenidioxolane A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H33ClO6
Net Charge0
Average Mass440.964
Monoisotopic Mass440.19657
SMILESCCC[C@@H]1O[C@H](C(C)CC)[C@@](C)(/C=C/C2=CC3=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@H]3CO2)O1
InChIInChI=1S/C23H33ClO6/c1-6-8-17-29-21(13(3)7-2)22(4,30-17)10-9-14-11-15-16(12-28-14)19(25)23(5,27)20(26)18(15)24/h9-11,13,16-17,19,21,25,27H,6-8,12H2,1-5H3/b10-9+/t13?,16-,17-,19-,21-,22-,23-/m1/s1
InChIKeyMJRWETKDUIEFRG-PHVAZZQJSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.20307/nps.2015.21.4.231)
Roles Classification
Biological Role:
fungal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
ChEBI Ontology
Outgoing Relation(s)
Penidioxolane A (CHEBI:227723) is a azaphilone (CHEBI:50941)
IUPAC Name 
(7R,8R,8aS)-3-[(E)-2-[(2R,4R,5R)-5-butan-2-yl-4-methyl-2-propyl-1,3-dioxolan-4-yl]ethenyl]-5-chloro-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
Manual XrefsDatabases
44210897ChemSpider