1.0 2019-10-15 21:04:22 UTC 2025-11-19 03:06:41 UTC FDB093647 4'-Methylepicatechin 5-sulfate C16H16O9S 384.36 384.051503269 [(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid [(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid [H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1 JSNCQMRECHVQQQ-MLGOLLRUSA-N belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Catechins Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-O-methylated flavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Arylsulfates Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Secondary alcohols Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4p-methoxyflavonoid-skeleton 7-hydroxyflavonoid Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Catechin Chromane Ether Hydrocarbon derivative Hydroxyflavonoid 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 Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.06 ALOGPS logs -2.55 ALOGPS solubility 1.08e+00 g/l ALOGPS logp -0.57 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac [(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid ChemAxon average_mass 384.36 ChemAxon mono_mass 384.051503269 ChemAxon smiles [H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O ChemAxon formula C16H16O9S ChemAxon inchi InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1 ChemAxon inchikey JSNCQMRECHVQQQ-MLGOLLRUSA-N ChemAxon polar_surface_area 142.75 ChemAxon refractivity 88.47 ChemAxon polarizability 35.83 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 151157 Specdb::NmrOneD 73872 Specdb::NmrOneD 73873 Specdb::NmrOneD 73874 Specdb::NmrOneD 73875 Specdb::NmrOneD 73876 Specdb::NmrOneD 73877 Specdb::NmrOneD 73878 Specdb::NmrOneD 73879 Specdb::NmrOneD 73880 Specdb::NmrOneD 73881 Specdb::NmrOneD 73882 Specdb::NmrOneD 73883 Specdb::NmrOneD 73884 Specdb::NmrOneD 73885 Specdb::NmrOneD 73886 Specdb::NmrOneD 73887 Specdb::NmrOneD 73888 Specdb::NmrOneD 73889 Specdb::NmrOneD 73890 Specdb::NmrOneD 73891 Specdb::MsMs 239572 Specdb::MsMs 239573 Specdb::MsMs 239574 Specdb::MsMs 241627 Specdb::MsMs 241628 Specdb::MsMs 241629 Specdb::MsMs 2674102 Specdb::MsMs 2674103 Specdb::MsMs 2674104 Specdb::MsMs 3034136 Specdb::MsMs 3034137 Specdb::MsMs 3034138 FOBI:08687