1.02010-04-08 22:05:58 UTC2019-11-26 02:59:37 UTCFDB003844cis-LigustilideCis-ligustilide is a member of the class of compounds known as delta valerolactones. Delta valerolactones are cyclic organic compounds containing an oxan-2- one moiety. Cis-ligustilide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-ligustilide can be found in dill, lovage, parsley, and wild celery, which makes cis-ligustilide a potential biomarker for the consumption of these food products. Z-LigustilideC12H16O2192.2542192.1150297562-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one81944-09-4CCC1(C)C2OC(=O)C3C=CCCC123InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3WHNUXUAEXHHXPK-UHFFFAOYSA-N belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.Delta valerolactonesOrganic compoundsOrganoheterocyclic compoundsLactonesDelta valerolactonesAliphatic heteropolycyclic compoundsCarbonyl compoundsCarboxylic acid estersGamma butyrolactonesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsOxanesTetrahydrofuransAliphatic heteropolycyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDelta valerolactoneDelta_valerolactoneGamma butyrolactoneHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxacycleOxaneTetrahydrofuranlogp3.09logs-2.95solubility2.15e-01 g/llogp2.27pka_strongest_basic-7.1iupac2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-oneaverage_mass192.2542mono_mass192.115029756smilesCCC1(C)C2OC(=O)C3C=CCCC123formulaC12H16O2inchiInChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3inchikeyWHNUXUAEXHHXPK-UHFFFAOYSA-Npolar_surface_area26.3refractivity53.68polarizability21.07rotatable_bond_count1acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsMs66150Specdb::MsMs66151Specdb::MsMs66152Specdb::MsMs123642Specdb::MsMs123643Specdb::MsMs123644Specdb::MsMs3599498Specdb::MsMs3599499Specdb::MsMs3599500Specdb::MsMs3599501Specdb::MsMs3599502Specdb::MsMs3599503Celery stalksType 1specificApium graveolens var. dulce117781DillType 1specificAnethum graveolens40922LovageType 1specificLevisticum officinale48042ParsleyType 1specificPetroselinum crispum4043Wild celeryType 1specificApium graveolens40450.30.30.3mg/100 ganti asthmatic134A drug used to treat asthma.anti spasmodic619Any substance introduced into a living organism with therapeutic or diagnostic purpose.