EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:187847 - Physalolactone C

Default Structure
ChEBI IDCHEBI:187847
ChEBI NamePhysalolactone C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H37ClO7
Net Charge0
Average Mass521.050
Monoisotopic Mass520.22278
SMILESCC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1
InChIInChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,33-35H,8,10-13H2,1-5H3
InChIKeyBSLUVQZIEQFEOT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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 C (CHEBI:187847) is a withanolide (CHEBI:74716)
IUPAC Name 
2-[1-(6-chloro-4,5,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Manual XrefsDatabases
26503909ChemSpider
HMDB0030142HMDB
LMST01160014LIPID MAPS