1.02012-01-20 01:16:44 UTC2017-03-11 23:01:38 UTCFDB029999Urolithin AA polyphenol metabolite detected in biological fluids [PhenolExplorer]C13H8O4228.2002228.0422587443,8-dihydroxy-6H-benzo[c]chromen-6-one3,8-dihydroxybenzo[c]chromen-6-one1143-70-0OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15HRIUPLDUFZCXCHM-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).Coumarins and derivativesOrganic compoundsPhenylpropanoids and polyketidesCoumarins and derivativesAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoids2-benzopyransHeteroaromatic compoundsHydrocarbon derivativesIsocoumarins and derivativesLactonesOrganic oxidesOrganooxygen compoundsOxacyclic compoundsPyranones and derivatives1-benzopyran1-hydroxy-2-unsubstituted benzenoid2-benzopyranAromatic heteropolycyclic compoundBenzenoidBenzopyranCoumarinHeteroaromatic compoundHydrocarbon derivativeIsocoumarinLactoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePyranPyranonelogp2.16logs-2.94solubility2.63e-01 g/llogp2.32pka_strongest_acidic7.21pka_strongest_basic-7.1iupac3,8-dihydroxy-6H-benzo[c]chromen-6-oneaverage_mass228.2002mono_mass228.042258744smilesOC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2formulaC13H8O4inchiInChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15HinchikeyRIUPLDUFZCXCHM-UHFFFAOYSA-Npolar_surface_area66.76refractivity60.9polarizability22.26rotatable_bond_count0acceptor_count3donor_count2physiological_charge0formal_charge0Specdb::CMs5579Specdb::CMs40172Specdb::CMs151717Specdb::MsMs8489Specdb::MsMs8490Specdb::MsMs8491Specdb::MsMs15161Specdb::MsMs15162Specdb::MsMs15163Specdb::MsMs2829382Specdb::MsMs2829383Specdb::MsMs2829384Specdb::MsMs2852239Specdb::MsMs2852240Specdb::MsMs2852241HMDB13695