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CHEBI:175627 - Withanolide B

Default Structure
ChEBI IDCHEBI:175627
ChEBI NameWithanolide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O5
Net Charge0
Average Mass454.607
Monoisotopic Mass454.27192
SMILES[H][C@@]12CC[C@]([H])([C@H](C)[C@@]3([H])CC(C)=C(C)C(=O)O3)[C@@]1(C)CC[C@]1([H])[C@@]3(C)C(=O)C=CC[C@]3(O)[C@H]3O[C@H]3[C@@]21[H]
InChIInChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
InChIKeyZTEVDTFJUUJBLP-MBMSZCMESA-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)
Withanolide B (CHEBI:175627) is a withanolide (CHEBI:74716)
IUPAC Name 
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Manual XrefsDatabases
10247854ChemSpider
Registry NumbersSources
CAS:56973-41-2ChemIDplus