1.02010-04-08 22:10:16 UTC2019-11-26 03:07:11 UTCFDB012604NodakenetinConstituent of Angelica subspecies Nodakenetin is found in wild celery.(-)-Marmesin(R)-MarmesinNodakenetinNodakenitinPrangeferolC14H14O4246.2586246.0892089362-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-onemarmesin13849-08-6CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C=C2O1InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3FWYSBEAFFPBAQU-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-benzopyransAlkyl aryl ethersBenzenoidsCoumaransHeteroaromatic compoundsHydrocarbon derivativesLactonesOrganic oxidesOxacyclic compoundsPyranones and derivativesTertiary alcohols1-benzopyranAlcoholAlkyl aryl etherAromatic heteropolycyclic compoundBenzenoidBenzopyranCoumaranEtherHeteroaromatic compoundHydrocarbon derivativeLactoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePsoralenPyranPyranoneTertiary alcohola coumarinpsoralenslogp1.98logs-2.82solubility3.74e-01 g/lmelting_pointMp 186.5°logp1.73pka_strongest_acidic14.3pka_strongest_basic-3.1iupac2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-oneaverage_mass246.2586mono_mass246.089208936smilesCC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C=C2O1formulaC14H14O4inchiInChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3inchikeyFWYSBEAFFPBAQU-UHFFFAOYSA-Npolar_surface_area55.76refractivity66.34polarizability26.02rotatable_bond_count1acceptor_count3donor_count1physiological_charge0formal_charge0Specdb::MsMs77613Specdb::MsMs77614Specdb::MsMs77615Specdb::MsMs137781Specdb::MsMs137782Specdb::MsMs137783Specdb::MsMs3040039Specdb::MsMs3040040Specdb::MsMs3040041Specdb::MsMs3100956Specdb::MsMs3100957Specdb::MsMs3100958Specdb::CMs9759Specdb::CMs42162Specdb::CMs123636Specdb::CMs131375Specdb::CMs139109Specdb::CMs950823HMDB30786#<Reference:0x0000555675c6fb30>Wild celeryType 1specificApium graveolens4045