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CHEBI:229842 - physalolactone

Default Structure
ChEBI IDCHEBI:229842
ChEBI Namephysalolactone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H39ClO8
Net Charge0
Average Mass539.065
Monoisotopic Mass538.23335
SMILESCC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1
InChIInChI=1S/C28H39ClO8/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-18(29)28(36)20(31)7-6-19(30)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-18,20-21,31,33-36H,8-13H2,1-5H3
InChIKeyXCJUXWOCLLPHII-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
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)
physalolactone (CHEBI:229842) is a withanolide (CHEBI:74716)
IUPAC Name 
2-[1-(6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Manual XrefsDatabases
383693ChemSpider
HMDB0034333HMDB
LMST01160012LIPID MAPS