CHEBI:90272 - lactucin 15-oxalate

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ChEBI Name lactucin 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 lactucin. Found in chicory.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C17H16O8
Net Charge 0
Average Mass 348.305
Monoisotopic Mass 348.08452
InChI InChI=1S/C17H16O8/c1-6-3-9(18)12-7(2)16(22)25-14(12)13-8(4-10(19)11(6)13)5-24-17(23)15(20)21/h4,9,12-14,18H,2-3,5H2,1H3,(H,20,21)/t9-,12+,13-,14-/m0/s1
SMILES O=C(O)C(=O)OCC1=CC(=O)C=2[C@]1([C@]3(OC(=O)C(=C)[C@@]3([C@@H](O)CC2C)[H])[H])[H]
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.
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ChEBI Ontology
Outgoing lactucin 15-oxalate (CHEBI:90272) has functional parent lactucin (CHEBI:6358)
lactucin 15-oxalate (CHEBI:90272) has functional parent oxalic acid (CHEBI:16995)
lactucin 15-oxalate (CHEBI:90272) has role plant metabolite (CHEBI:76924)
lactucin 15-oxalate (CHEBI:90272) is a azulenofuran (CHEBI:39433)
lactucin 15-oxalate (CHEBI:90272) is a cyclic terpene ketone (CHEBI:36130)
lactucin 15-oxalate (CHEBI:90272) is a enone (CHEBI:51689)
lactucin 15-oxalate (CHEBI:90272) is a oxo monocarboxylic acid (CHEBI:35871)
lactucin 15-oxalate (CHEBI:90272) is a secondary alcohol (CHEBI:35681)
lactucin 15-oxalate (CHEBI:90272) is a sesquiterpene lactone (CHEBI:37667)
{[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid
Manual Xref Database
C00034017 KNApSAcK
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Registry Number Type Source
303130-76-9 CAS Registry Number KNApSAcK
Last Modified
15 June 2016