1.0 2019-10-16 14:35:59 UTC 2019-10-16 14:35:59 UTC FDB093741 Naringenin 5-sulfate C15H13O8S 353.32 353.032564973 {4-[7-hydroxy-4-oxo-5-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanium {4-[7-hydroxy-4-oxo-5-(sulfooxy)-2,3-dihydro-1-benzopyran-2-yl]phenyl}oxidanium OC1=CC2=C(C(=O)CC(O2)C2=CC=C([OH2+])C=C2)C(OS(O)(=O)=O)=C1 InChI=1S/C15H12O8S/c16-9-3-1-8(2-4-9)12-7-11(18)15-13(22-12)5-10(17)6-14(15)23-24(19,20)21/h1-6,12,16-17H,7H2,(H,19,20,21)/p+1 TUKMNFQGFNNJQM-UHFFFAOYSA-O 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 4'-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Aryl alkyl ketones Arylsulfates Benzene and substituted derivatives Chromones Hydrocarbon derivatives Organic cations Organic oxides Oxacyclic compounds Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 7-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 cation Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.48 ALOGPS logs -3.35 ALOGPS solubility 1.72e-01 g/l ALOGPS logp 1.71 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -5 ChemAxon iupac {4-[7-hydroxy-4-oxo-5-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanium ChemAxon average_mass 353.32 ChemAxon mono_mass 353.032564973 ChemAxon smiles OC1=CC2=C(C(=O)CC(O2)C2=CC=C([OH2+])C=C2)C(OS(O)(=O)=O)=C1 ChemAxon formula C15H13O8S ChemAxon inchi InChI=1S/C15H12O8S/c16-9-3-1-8(2-4-9)12-7-11(18)15-13(22-12)5-10(17)6-14(15)23-24(19,20)21/h1-6,12,16-17H,7H2,(H,19,20,21)/p+1 ChemAxon inchikey TUKMNFQGFNNJQM-UHFFFAOYSA-O ChemAxon polar_surface_area 123.72 ChemAxon refractivity 93.43 ChemAxon polarizability 32.95 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 173888 Specdb::MsMs 2722986 Specdb::MsMs 2722987 Specdb::MsMs 2722988 Specdb::MsMs 2955534 Specdb::MsMs 2955535 Specdb::MsMs 2955536 FOBI:08704