1.02010-04-08 22:05:28 UTC2020-02-24 19:10:35 UTCFDB002673Heraclenol(r)-heraclenol is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one (r)-heraclenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (r)-heraclenol can be found in herbs and spices, which makes (r)-heraclenol a potential biomarker for the consumption of this food product.9-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one, 9CIHeraclenin hydrateIsosaxalinKomalinPrangenin hydrateC16H16O6304.2946304.0946882449-(2,3-dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one9-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one2817-09-6CC(C)(O)C(O)COC1=C2OC(=O)C=CC2=CC2=C1OC=C2InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3FOINLJRVEBYARJ-UHFFFAOYSA-N belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.PsoralensOrganic compoundsPhenylpropanoids and polyketidesCoumarins and derivativesFuranocoumarinsAromatic heteropolycyclic compounds1,2-diols1-benzopyransAlkyl aryl ethersBenzenoidsBenzofuransFuransHeteroaromatic compoundsHydrocarbon derivativesLactonesOrganic oxidesOxacyclic compoundsPyranones and derivativesSecondary alcoholsTertiary alcohols1,2-diol1-benzopyranAlcoholAlkyl aryl etherAromatic heteropolycyclic compoundBenzenoidBenzofuranBenzopyranEtherFuranHeteroaromatic compoundHydrocarbon derivativeLactoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePsoralenPyranPyranoneSecondary alcoholTertiary alcohollogp1.82logs-3.02solubility2.90e-01 g/llogp1.16pka_strongest_acidic13.2pka_strongest_basic-3.1iupac9-(2,3-dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-oneaverage_mass304.2946mono_mass304.094688244smilesCC(C)(O)C(O)COC1=C2OC(=O)C=CC2=CC2=C1OC=C2formulaC16H16O6inchiInChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3inchikeyFOINLJRVEBYARJ-UHFFFAOYSA-Npolar_surface_area89.13refractivity78.16polarizability30.5rotatable_bond_count4acceptor_count4donor_count2physiological_charge0formal_charge0Specdb::CMs19184Specdb::CMs42128Specdb::CMs160683Specdb::MsMs86925Specdb::MsMs86926Specdb::MsMs86927Specdb::MsMs149328Specdb::MsMs149329Specdb::MsMs149330Specdb::MsMs452033Specdb::MsMs452034Specdb::MsMs2239957Specdb::MsMs2241733Specdb::MsMs2243807Specdb::MsMs2425642Specdb::MsMs2425643Specdb::MsMs2425644Specdb::MsMs2510542Specdb::MsMs2510543Specdb::MsMs2510544LemonType 1specificCitrus limon2708ParsleyType 1specificPetroselinum crispum40430.370.370.37mg/100 g