1.0 2019-10-16 14:31:11 UTC 2019-10-16 14:31:11 UTC FDB093730 Isorhamnetin 3-sulfate C16H10O10S 394.31 394.000564856 5-hydroxy-2-(3-methoxy-4-oxidophenyl)-4-oxo-3-(sulfooxy)-4H-chromen-7-olate 5-hydroxy-2-(3-methoxy-4-oxidophenyl)-4-oxo-3-(sulfooxy)chromen-7-olate COC1=C([O-])C=CC(=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C([O-])C=C2O1 InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)/p-2 CZFNXFXZXWDYMZ-UHFFFAOYSA-L belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. 3'-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 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Arylsulfates Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Organic anions Organic oxides Oxacyclic compounds Phenoxides Phenoxy compounds Pyranones and derivatives Sulfuric acid monoesters Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 5-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Chromone Ether Flavone Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Monocyclic benzene moiety Organic anion Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxide Phenoxy compound Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Vinylogous acid a flavonol derivative logp 0.65 ALOGPS logs -3.03 ALOGPS solubility 4.00e-01 g/l ALOGPS logp 1.83 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 5-hydroxy-2-(3-methoxy-4-oxidophenyl)-4-oxo-3-(sulfooxy)-4H-chromen-7-olate ChemAxon average_mass 394.31 ChemAxon mono_mass 394.000564856 ChemAxon smiles COC1=C([O-])C=CC(=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C([O-])C=C2O1 ChemAxon formula C16H10O10S ChemAxon inchi InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)/p-2 ChemAxon inchikey CZFNXFXZXWDYMZ-UHFFFAOYSA-L ChemAxon polar_surface_area 165.48 ChemAxon refractivity 112.44 ChemAxon polarizability 34.55 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge -2 ChemAxon Specdb::MsMs 2811719 Specdb::MsMs 2811720 Specdb::MsMs 2811721 Specdb::MsMs 2894546 Specdb::MsMs 2894547 Specdb::MsMs 2894548 FOBI:030564