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CHEBI:175701 - Ixocarpanolide

Default Structure
ChEBI IDCHEBI:175701
ChEBI NameIxocarpanolide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O6
Net Charge0
Average Mass472.622
Monoisotopic Mass472.28249
SMILESCC1CC(C(C)(O)C2CCC3C4C5OC5C5(O)CC=CC(=O)C5(C)C4CCC32C)OC(=O)C1C
InChIInChI=1S/C28H40O6/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/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3
InChIKeyMLMDWCVFKUVZGH-UHFFFAOYSA-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)
Ixocarpanolide (CHEBI:175701) is a withanolide (CHEBI:74716)
IUPAC Name 
15-[1-(4,5-dimethyl-6-oxooxan-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 XrefsDatabases
HMDB0033899HMDB