EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:185561 - Ixocarpalactone A

Default Structure
ChEBI IDCHEBI:185561
ChEBI NameIxocarpalactone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O8
Net Charge0
Average Mass504.620
Monoisotopic Mass504.27232
SMILESCC1C(=O)OC(C(O)C(C)(O)C2C(O)CC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1C
InChIInChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3
InChIKeyPHBPDHFIJFLEGD-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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)
Ixocarpalactone A (CHEBI:185561) is a withanolide (CHEBI:74716)
IUPAC Name 
15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Manual XrefsDatabases
289842ChemSpider
HMDB0034393HMDB
LMST01160011LIPID MAPS