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CHEBI:228879 - Ingenol-3,4-5,20-diacetonide

ChEBI IDCHEBI:228879
ChEBI NameIngenol-3,4-5,20-diacetonide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O5
Net Charge0
Average Mass428.569
Monoisotopic Mass428.25627
SMILESCC1=CC23C(=O)C(C=C4COC(C)(C)OC4C24OC(C)(C)OC14)C1C(CC3C)C1(C)C
InChIInChI=1S/C26H36O5/c1-13-11-25-14(2)9-17-18(22(17,3)4)16(19(25)27)10-15-12-28-23(5,6)30-21(15)26(25)20(13)29-24(7,8)31-26/h10-11,14,16-18,20-21H,9,12H2,1-8H3
InChIKeyJOKBBQPBIIZMJV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Ingenol-3,4-5,20-diacetonide (CHEBI:228879) is a ketal (CHEBI:59777)
IUPAC Name 
3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
Manual XrefsDatabases
138260ChemSpider