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CHEBI:176187 - 28-Hydroxywithanolide E

Default Structure
ChEBI IDCHEBI:176187
ChEBI Name28-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(CO)=C(C)C(=O)O4)CC[C@@]3(O)[C@]1([H])C[C@@]1([H])O[C@]13CC=CC(=O)[C@]23C
InChIInChI=1S/C28H38O8/c1-15-16(14-29)12-20(35-22(15)31)25(4,32)28(34)11-10-26(33)18-13-21-27(36-21)8-5-6-19(30)24(27,3)17(18)7-9-23(26,28)2/h5-6,17-18,20-21,29,32-34H,7-14H2,1-4H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1
InChIKeySGTFNLMVIRZWTA-LFCBYZEKSA-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)
28-Hydroxywithanolide E (CHEBI:176187) is a withanolide (CHEBI:74716)
IUPAC Name 
(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Manual XrefsDatabases
103885328ChemSpider