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CHEBI:176191 - 4beta-Hydroxywithanolide E

Default Structure
ChEBI IDCHEBI:176191
ChEBI Name4beta-Hydroxywithanolide E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O8
Net Charge0
Average Mass502.604
Monoisotopic Mass502.25667
SMILES[H][C@]12CC[C@]3(C)[C@](O)([C@@](C)(O)[C@@]4([H])CC(C)=C(C)C(=O)O4)CC[C@@]3(O)[C@]1([H])C[C@@]1([H])O[C@]13[C@@H](O)C=CC(=O)[C@]23C
InChIInChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1
InChIKeyUPBUGICUKQIKTJ-KABTZXSUSA-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)
4beta-Hydroxywithanolide E (CHEBI:176191) is a withanolide (CHEBI:74716)
IUPAC Name 
(1S,2R,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Manual XrefsDatabases
66285ChemSpider
Registry NumbersSources
CAS:54334-04-2ChemIDplus