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CHEBI:176145 - (14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide

Default Structure
ChEBI IDCHEBI:176145
ChEBI Name(14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O5
Net Charge0
Average Mass452.591
Monoisotopic Mass452.25627
SMILESCC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3C=CCC(=O)C32C)C1
InChIInChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31H,8,10-15H2,1-5H3
InChIKeyKOYNICXFSFFIPU-UHFFFAOYSA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide (CHEBI:176145) is a withanolide (CHEBI:74716)
IUPAC Name 
16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-one
Manual XrefsDatabases
HMDB0032685HMDB