1.0 2019-10-16 14:36:05 UTC 2019-10-16 14:36:05 UTC FDB093742 Naringenin 7-sulfate C15H12O8S 352.31 352.02528852 [(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid [(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxidanesulfonic acid [H][C@]1(CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1)C1=CC=C(O)C=C1 InChI=1S/C15H12O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21)/t13-/m0/s1 LCXKYLMSILXZFG-ZDUSSCGKSA-N belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. Flavanones Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Alkyl aryl ethers Aryl alkyl ketones Arylsulfates Benzene and substituted derivatives Chromones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Sulfuric acid monoesters Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Arylsulfate Benzenoid Benzopyran Chromane Chromone Ether Flavanone Hydrocarbon derivative Hydroxyflavonoid Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Vinylogous acid logp 0.42 ALOGPS logs -2.86 ALOGPS solubility 4.88e-01 g/l ALOGPS logp 2.36 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -5 ChemAxon iupac [(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid ChemAxon average_mass 352.31 ChemAxon mono_mass 352.02528852 ChemAxon smiles [H][C@]1(CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1)C1=CC=C(O)C=C1 ChemAxon formula C15H12O8S ChemAxon inchi InChI=1S/C15H12O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21)/t13-/m0/s1 ChemAxon inchikey LCXKYLMSILXZFG-ZDUSSCGKSA-N ChemAxon polar_surface_area 130.36 ChemAxon refractivity 81.28 ChemAxon polarizability 32.65 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 168269 Specdb::MsMs 2473364 Specdb::MsMs 2473365 Specdb::MsMs 2473366 Specdb::MsMs 2489394 Specdb::MsMs 2489395 Specdb::MsMs 2489396 FOBI:08705