CHEBI:176145 - (14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide

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ChEBI Name (14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide
ChEBI ID CHEBI:176145
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H36O5
Net Charge 0
Average Mass 452.591
Monoisotopic Mass 452.25627
InChI InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31H,8,10-15H2,1-5H3
InChIKey KOYNICXFSFFIPU-UHFFFAOYSA-N
SMILES O1C23C(C(O)(C1(C4OC(=O)C(=C(C4)C)C)C)CC2)(CCC5C3CC=C6C5(C)C(=O)CC=C6)C
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 (14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide (CHEBI:176145) is a withanolide (CHEBI:74716)
IUPAC Name
16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-one
Manual Xref Database
HMDB0032685 HMDB
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