CHEBI:175683 - Withanolide A

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ChEBI Name Withanolide A
ChEBI ID CHEBI:175683
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000013340162
Download Molfile XML SDF
Formula C28H38O6
Net Charge 0
Average Mass 470.606
Monoisotopic Mass 470.26684
InChI InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
InChIKey DXWHOKCXBGLTMQ-SFQAJKIESA-N
SMILES O1[C@H]2[C@]3([C@]4([C@@]([C@](CC4)([C@@](O)([C@@]5(OC(=O)C(=C(C5)C)C)[H])C)[H])(CC[C@@]3([C@@]6([C@@](O)([C@@H]12)CC=CC6=O)C)[H])C)[H])[H]
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 Withanolide A (CHEBI:175683) is a withanolide (CHEBI:74716)
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]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Manual Xref Database
9469353 ChemSpider
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Registry Number Type Source
32911-62-9 CAS Registry Number ChemIDplus