1.02010-04-08 22:06:02 UTC2019-11-26 02:59:43 UTCFDB003990Senkyunolide NSenkyunolide j is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Senkyunolide j is soluble (in water) and a very weakly acidic compound (based on its pKa). Senkyunolide j can be found in wild celery, which makes senkyunolide j a potential biomarker for the consumption of this food product. C12H18O4226.2689226.1205090643-butyl-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-oneCCCCC1OC(=O)C2=C1CCC(O)C2OInChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3AXRIHSJZHOTGAE-UHFFFAOYSA-N belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.IsobenzofuransOrganic compoundsOrganoheterocyclic compoundsIsobenzofuransAliphatic heteropolycyclic compounds1,2-diolsButenolidesCarbonyl compoundsEnoate estersHydrocarbon derivativesLactonesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsSecondary alcohols1,2-diol2-furanoneAlcoholAliphatic heteropolycyclic compoundAlpha,beta-unsaturated carboxylic esterCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDihydrofuranEnoate esterHydrocarbon derivativeIsobenzofuranLactoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxacycleSecondary alcohollogp0.94logs-1.03solubility2.10e+01 g/llogp1.12pka_strongest_acidic13.24pka_strongest_basic-3.2iupac3-butyl-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-oneaverage_mass226.2689mono_mass226.120509064smilesCCCCC1OC(=O)C2=C1CCC(O)C2OformulaC12H18O4inchiInChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3inchikeyAXRIHSJZHOTGAE-UHFFFAOYSA-Npolar_surface_area66.76refractivity58.31polarizability24.34rotatable_bond_count3acceptor_count3donor_count2physiological_charge0formal_charge0Specdb::MsMs100644Specdb::MsMs100645Specdb::MsMs100646Specdb::MsMs166041Specdb::MsMs166042Specdb::MsMs166043Specdb::MsMs3599744Specdb::MsMs3599745Specdb::MsMs3599746Specdb::MsMs3599747Specdb::MsMs3599748Specdb::MsMs3599749Wild celeryType 1specificApium graveolens4045anti prostaglandin550A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.