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CHEBI:90278 - 11β,13-dihydro-8-deoxylactucin 15-oxalate

ChEBI IDCHEBI:90278
ChEBI Name11β,13-dihydro-8-deoxylactucin 15-oxalate
Stars
ASCII Name11beta,13-dihydro-8-deoxylactucin 15-oxalate
DefinitionA sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11β,13-dihydro-8-deoxylactucin. Found in chicory.
Last Modified16 June 2016
Submittermwilliams
DownloadsMolfile
FormulaC17H18O7
Net Charge0
Average Mass334.324
Monoisotopic Mass334.10525
SMILES[H][C@]12C(COC(=O)C(=O)O)=CC(=O)C1=C(C)CC[C@@]1([H])[C@H](C)C(=O)O[C@]21[H]
InChIInChI=1S/C17H18O7/c1-7-3-4-10-8(2)16(21)24-14(10)13-9(5-11(18)12(7)13)6-23-17(22)15(19)20/h5,8,10,13-14H,3-4,6H2,1-2H3,(H,19,20)/t8-,10-,13-,14-/m0/s1
InChIKeyDLXJJCZRGOSZAZ-LMVZTGKYSA-N
Species of MetaboliteComponentSourceComments
Cichorium intybus (ncbitaxon:13427) - MetaboLights (MTBLS270)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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 15-oxalate (CHEBI:90278) has functional parent oxalic acid (CHEBI:16995)
11β,13-dihydro-8-deoxylactucin 15-oxalate (CHEBI:90278) has role plant metabolite (CHEBI:76924)
11β,13-dihydro-8-deoxylactucin 15-oxalate (CHEBI:90278) is a azulenofuran (CHEBI:39433)
11β,13-dihydro-8-deoxylactucin 15-oxalate (CHEBI:90278) is a cyclic terpene ketone (CHEBI:36130)
11β,13-dihydro-8-deoxylactucin 15-oxalate (CHEBI:90278) is a enone (CHEBI:51689)
11β,13-dihydro-8-deoxylactucin 15-oxalate (CHEBI:90278) is a oxo monocarboxylic acid (CHEBI:35871)
11β,13-dihydro-8-deoxylactucin 15-oxalate (CHEBI:90278) is a sesquiterpene lactone (CHEBI:37667)
IUPAC Name 
{[(3S,3aS,9aS,9bS)-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid
Synonyms  Source
15-oxalyl-11β,13-dihydro-8-deoxylactucinChEBI
11,13-dihydro-8-deoxylactucinChEBI