1.02010-04-08 22:05:00 UTC2019-11-26 02:56:34 UTCFDB0015278-Deoxylactucin8-deoxylactucin is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 8-deoxylactucin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 8-deoxylactucin can be found in chicory, which makes 8-deoxylactucin a potential biomarker for the consumption of this food product.C15H16O4260.2851260.104859(9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione(9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione65725-10-2[H]C1CC(C)=C2C(=O)C=C(CO)[C@]2([H])[C@H]2OC(=O)C(=C)C12InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10?,13-,14-/m0/s1NIYXMGSLECQTQT-RYQGGHCKSA-N belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.Gamma butyrolactonesOrganic compoundsOrganoheterocyclic compoundsLactonesGamma butyrolactonesAliphatic heteropolycyclic compoundsEnoate estersHydrocarbon derivativesKetonesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsPrimary alcoholsTetrahydrofuransAlcoholAliphatic heteropolycyclic compoundAlpha,beta-unsaturated carboxylic esterCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterEnoate esterGamma butyrolactoneHydrocarbon derivativeKetoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxacyclePrimary alcoholTetrahydrofuranlogp0.99logs-2.39solubility1.05e+00 g/llogp1.33pka_strongest_acidic13.39pka_strongest_basic-2.8iupac(9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dioneaverage_mass260.2851mono_mass260.104859smiles[H]C1CC(C)=C2C(=O)C=C(CO)[C@]2([H])[C@H]2OC(=O)C(=C)C12formulaC15H16O4inchiInChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10?,13-,14-/m0/s1inchikeyNIYXMGSLECQTQT-RYQGGHCKSA-Npolar_surface_area63.6refractivity70.29polarizability27.16rotatable_bond_count1acceptor_count3donor_count1physiological_charge0formal_charge0Specdb::MsMs47244Specdb::MsMs47245Specdb::MsMs47246Specdb::MsMs161628Specdb::MsMs161629Specdb::MsMs161630Specdb::MsMs3597682Specdb::MsMs3597683Specdb::MsMs3597684Specdb::MsMs3597685Specdb::MsMs3597686Specdb::MsMs3597687ChicoryType 1specificCichorium intybus13427anti feedant275antitumor672A substance that inhibits or prevents the proliferation of neoplasms.bitter732cytotoxic859A role played by the molecular entity or part thereof which causes the development of a pathological process.pesticide1210Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.