CHEBI:176191 - 4beta-Hydroxywithanolide E

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4beta-Hydroxywithanolide E
ChEBI ID CHEBI:176191
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C28H38O8
Net Charge 0
Average Mass 502.604
Monoisotopic Mass 502.25667
InChI InChI=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
InChIKey UPBUGICUKQIKTJ-KABTZXSUSA-N
SMILES O1[C@@]23[C@]([C@@]4([C@]([C@@]5(O)[C@@]([C@@](O)(CC5)[C@@](O)([C@@]6(OC(=O)C(=C(C6)C)C)[H])C)(CC4)C)(C[C@@]12[H])[H])[H])(C)C(=O)C=C[C@@H]3O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via withanolide )
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ChEBI Ontology
Outgoing 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 Xref Database
66285 ChemSpider
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Registry Number Type Source
54334-04-2 CAS Registry Number ChemIDplus