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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 11β,13-dihydro-8-deoxylactucin 15-oxalate
ChEBI ID CHEBI:90278
ChEBI ASCII Name 11beta,13-dihydro-8-deoxylactucin 15-oxalate
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ZINC000535384004
Download Molfile XML SDF
Formula C17H18O7
Net Charge 0
Average Mass 334.321
Monoisotopic Mass 334.10525
InChI InChI=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
InChIKey DLXJJCZRGOSZAZ-LMVZTGKYSA-N
SMILES O(CC1=CC(=O)C2=C(C)CC[C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])C(C(=O)O)=O
Metabolite of Species Details
Cichorium intybus (NCBI:txid13427) See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
11,13-dihydro-8-deoxylactucin ChEBI
15-oxalyl-11β,13-dihydro-8-deoxylactucin ChEBI
Last Modified
16 June 2016