1.0 2019-10-16 14:43:22 UTC 2019-10-16 14:43:22 UTC FDB093766 Urolithin a 3-sulfate C13H8O7S 308.26 307.999073772 {8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid {8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid OC1=CC2=C(C=C1)C1=C(OC2=O)C=C(OS(O)(=O)=O)C=C1 InChI=1S/C13H8O7S/c14-7-1-3-9-10-4-2-8(20-21(16,17)18)6-12(10)19-13(15)11(9)5-7/h1-6,14H,(H,16,17,18) WMPNAWQWWZFJTQ-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 derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans Arylsulfates Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Coumarin Heteroaromatic compound Hydrocarbon derivative Isocoumarin Lactone Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.22 ALOGPS logs -3.13 ALOGPS solubility 2.29e-01 g/l ALOGPS logp 1.84 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac {8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid ChemAxon average_mass 308.26 ChemAxon mono_mass 307.999073772 ChemAxon smiles OC1=CC2=C(C=C1)C1=C(OC2=O)C=C(OS(O)(=O)=O)C=C1 ChemAxon formula C13H8O7S ChemAxon inchi InChI=1S/C13H8O7S/c14-7-1-3-9-10-4-2-8(20-21(16,17)18)6-12(10)19-13(15)11(9)5-7/h1-6,14H,(H,16,17,18) ChemAxon inchikey WMPNAWQWWZFJTQ-UHFFFAOYSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 70.89 ChemAxon polarizability 27.66 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 147674 Specdb::MsMs 3038735 Specdb::MsMs 3038736 Specdb::MsMs 3038737 Specdb::MsMs 3101378 Specdb::MsMs 3101379 Specdb::MsMs 3101380 FOBI:08708