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CHEBI:227729 - Penidioxolane B

ChEBI IDCHEBI:227729
ChEBI NamePenidioxolane B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H35ClO7
Net Charge0
Average Mass483.001
Monoisotopic Mass482.20713
SMILESCCC[C@@H]1O[C@H](C(C)CC)[C@@](C)(/C=C/C2=CC3=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]3CO2)O1
InChIInChI=1S/C25H35ClO7/c1-7-9-19-32-22(14(3)8-2)24(5,33-19)11-10-16-12-17-18(13-30-16)23(31-15(4)27)25(6,29)21(28)20(17)26/h10-12,14,18-19,22-23,29H,7-9,13H2,1-6H3/b11-10+/t14?,18-,19+,22+,23+,24+,25-/m0/s1
InChIKeyRXTHWSSYXJISHD-NPRPBYKOSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.20307/nps.2015.21.4.231)
ChEBI Ontology
Outgoing Relation(s)
Penidioxolane B (CHEBI:227729) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
[(7R,8R,8aR)-3-[(E)-2-[(2R,4R,5R)-5-butan-2-yl-4-methyl-2-propyl-1,3-dioxolan-4-yl]ethenyl]-5-chloro-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
Manual XrefsDatabases
44210898ChemSpider