EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:175683 - Withanolide A

Default Structure
ChEBI IDCHEBI:175683
ChEBI NameWithanolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O6
Net Charge0
Average Mass470.606
Monoisotopic Mass470.26684
SMILES[H][C@]1([C@@](C)(O)[C@@]2([H])CC(C)=C(C)C(=O)O2)CC[C@]2([H])[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/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
InChIKeyDXWHOKCXBGLTMQ-SFQAJKIESA-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 A (CHEBI:175683) is a withanolide (CHEBI:74716)
IUPAC Name 
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Manual XrefsDatabases
9469353ChemSpider
Registry NumbersSources
CAS:32911-62-9ChemIDplus