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CHEBI:231685 - Withanone

ChEBI IDCHEBI:231685
ChEBI NameWithanone
Stars
Submitterntejera
DownloadsMolfile
FormulaC28H38O6
Net Charge0
Average Mass470.606
Monoisotopic Mass470.26684
SMILES[H]O[C@]12CC=CC(=O)[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3(O)[C@H](C)[C@@]3([H])CC(C)=C(C)C(=O)O3)[C@]1([H])[C@@H]1O[C@@H]12
InChIInChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKeyFAZIYUIDUNHZRG-PCTWTJKKSA-N
Species of MetaboliteComponentSourceComments
Withania somnifera (ncbitaxon:126910) - MetaboLights (MTBLS10418)
ChEBI Ontology
Outgoing Relation(s)
Withanone (CHEBI:231685) is a steroid lactone (CHEBI:26766)
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]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one