11beta,13-dihydro-8-deoxylactucin (CHEBI:90279)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	11β,13-dihydro-8-deoxylactucin

ChEBI ID	CHEBI:90279

ChEBI ASCII Name	11beta,13-dihydro-8-deoxylactucin

Definition	A sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of 8-deoxylactucin. Found in chicory

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C15H18O4

Net Charge

Average Mass

262.302

Monoisotopic Mass

262.12051

InChI

InChI=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

InChIKey

SNIFBMIPCYBVSS-LMVZTGKYSA-N

SMILES

OCC1=CC(=O)C2=C(C)CC[C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H]

Metabolite of Species	Details
Cichorium intybus (NCBI:txid13427)	See: MetaboLights Study

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.

ChEBI Ontology
Outgoing	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

Registry Number	Type	Source
5578444	Reaxys Registry Number	Reaxys

Last Modified

16 June 2016