EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:90279 - 11β,13-dihydro-8-deoxylactucin

ChEBI IDCHEBI:90279
ChEBI Name11β,13-dihydro-8-deoxylactucin
Stars
ASCII Name11beta,13-dihydro-8-deoxylactucin
DefinitionA sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of 8-deoxylactucin. Found in chicory
Last Modified16 June 2016
Submittermwilliams
DownloadsMolfile
FormulaC15H18O4
Net Charge0
Average Mass262.305
Monoisotopic Mass262.12051
SMILES[H][C@]12C(CO)=CC(=O)C1=C(C)CC[C@@]1([H])[C@H](C)C(=O)O[C@]21[H]
InChIInChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1
InChIKeySNIFBMIPCYBVSS-LMVZTGKYSA-N
Species of MetaboliteComponentSourceComments
Cichorium intybus (ncbitaxon:13427) - MetaboLights (MTBLS270)
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)
11β,13-dihydro-8-deoxylactucin (CHEBI:90279) has functional parent lactucin (CHEBI:6358)
11β,13-dihydro-8-deoxylactucin (CHEBI:90279) has role plant metabolite (CHEBI:76924)
11β,13-dihydro-8-deoxylactucin (CHEBI:90279) is a azulenofuran (CHEBI:39433)
11β,13-dihydro-8-deoxylactucin (CHEBI:90279) is a cyclic terpene ketone (CHEBI:36130)
11β,13-dihydro-8-deoxylactucin (CHEBI:90279) is a enone (CHEBI:51689)
11β,13-dihydro-8-deoxylactucin (CHEBI:90279) is a primary alcohol (CHEBI:15734)
11β,13-dihydro-8-deoxylactucin (CHEBI:90279) is a sesquiterpene lactone (CHEBI:37667)
IUPAC Name 
(3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Synonyms  Source
jacquileninChEBI
11,13-dihydro-8-deoxylactucinChEBI
Registry NumbersSources
Reaxys:5578444Reaxys