1.0 2019-10-16 14:28:25 UTC 2019-10-16 14:28:25 UTC FDB093717 Hesperetin 5-sulfate C16H14O9S 382.34 382.035853205 [(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid [(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxidanesulfonic acid [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1 InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-10(12)18)13-7-11(19)16-14(24-13)5-9(17)6-15(16)25-26(20,21)22/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)/t13-/m0/s1 QRULBSSBAHHSES-ZDUSSCGKSA-N belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. 4'-O-methylated flavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Aryl alkyl ketones Arylsulfates Chromones Flavanones Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4p-methoxyflavonoid-skeleton 7-hydroxyflavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Arylsulfate Benzenoid Benzopyran Chromane Chromone Ether Flavan Flavanone Hydrocarbon derivative Hydroxyflavonoid Ketone Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.48 ALOGPS logs -2.79 ALOGPS solubility 6.25e-01 g/l ALOGPS logp 1.55 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac [(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid ChemAxon average_mass 382.34 ChemAxon mono_mass 382.035853205 ChemAxon smiles [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2OS(O)(=O)=O)C1=CC(O)=C(OC)C=C1 ChemAxon formula C16H14O9S ChemAxon inchi InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-10(12)18)13-7-11(19)16-14(24-13)5-9(17)6-15(16)25-26(20,21)22/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)/t13-/m0/s1 ChemAxon inchikey QRULBSSBAHHSES-ZDUSSCGKSA-N ChemAxon polar_surface_area 139.59 ChemAxon refractivity 87.74 ChemAxon polarizability 35.46 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 169616 Specdb::MsMs 2717673 Specdb::MsMs 2717674 Specdb::MsMs 2717675 Specdb::MsMs 2961750 Specdb::MsMs 2961751 Specdb::MsMs 2961752 FOBI:08678