1.0 2019-10-15 21:17:03 UTC 2025-11-19 03:06:41 UTC FDB093649 4'-Methylepicatechin 7-sulfate C16H16O9S 384.36 384.051503269 [(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid [(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid [H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1 InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1 NCEYJABYRYYGNC-CZUORRHYSA-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 5-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 5-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 0.11 ALOGPS logs -2.61 ALOGPS solubility 9.43e-01 g/l ALOGPS logp -0.57 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac [(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid ChemAxon average_mass 384.36 ChemAxon mono_mass 384.051503269 ChemAxon smiles [H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1 ChemAxon formula C16H16O9S ChemAxon inchi InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1 ChemAxon inchikey NCEYJABYRYYGNC-CZUORRHYSA-N ChemAxon polar_surface_area 142.75 ChemAxon refractivity 88.47 ChemAxon polarizability 36.16 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 170992 Specdb::MsMs 241213 Specdb::MsMs 241214 Specdb::MsMs 241215 Specdb::MsMs 243268 Specdb::MsMs 243269 Specdb::MsMs 243270 Specdb::MsMs 2330493 Specdb::MsMs 2330494 Specdb::MsMs 2330495 Specdb::MsMs 2635894 Specdb::MsMs 2635895 Specdb::MsMs 2635896 Specdb::NmrOneD 73892 Specdb::NmrOneD 73893 Specdb::NmrOneD 73894 Specdb::NmrOneD 73895 Specdb::NmrOneD 73896 Specdb::NmrOneD 73897 Specdb::NmrOneD 73898 Specdb::NmrOneD 73899 Specdb::NmrOneD 73900 Specdb::NmrOneD 73901 Specdb::NmrOneD 73902 Specdb::NmrOneD 73903 Specdb::NmrOneD 73904 Specdb::NmrOneD 73905 Specdb::NmrOneD 73906 Specdb::NmrOneD 73907 Specdb::NmrOneD 73908 Specdb::NmrOneD 73909 Specdb::NmrOneD 73910 Specdb::NmrOneD 73911 FOBI:08688