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CHEBI:211381 - Penijanthoid B

Default Structure
ChEBI IDCHEBI:211381
ChEBI NamePenijanthoid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O3
Net Charge0
Average Mass420.593
Monoisotopic Mass420.26645
SMILESC/C(=C\[C@H]1OC(=O)[C@@H](C)[C@@H]1C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H36O3/c1-16(14-25-17(2)18(3)26(30)31-25)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h6-7,14-15,17-18,22,24-25H,8-13H2,1-5H3/b16-14+/t17-,18-,22+,24-,25+,27-,28+/m0/s1
InChIKeyCNHFRXHEHHVMLU-VHRCJXRSSA-N
Species of MetaboliteComponentSourceComments
Penicillium janthinellum (ncbitaxon:5079) - PubMed (30891440)
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)
Penijanthoid B (CHEBI:211381) is a withanolide (CHEBI:74716)
IUPAC Name 
(3S,4S,5S)-5-[(E)-2-[(9R,10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]prop-1-enyl]-3,4-dimethyloxolan-2-one
Manual XrefsDatabases
71266931ChemSpider