1.0 2019-10-15 23:02:17 UTC 2019-10-15 23:02:19 UTC FDB093678 Catechin 5-sulfate C15H14O9S 370.33 370.035853205 [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15+/m0/s1 MWSSRHFQMROXGK-SWLSCSKDSA-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'-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Arylsulfates Benzene and substituted derivatives Catechols Hydrocarbon derivatives Organic oxides Oxacyclic compounds Secondary alcohols Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Catechin Catechol Chromane Ether Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.05 ALOGPS logs -2.40 ALOGPS solubility 1.47e+00 g/l ALOGPS logp -0.72 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid ChemAxon average_mass 370.33 ChemAxon mono_mass 370.035853205 ChemAxon smiles [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O ChemAxon formula C15H14O9S ChemAxon inchi InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15+/m0/s1 ChemAxon inchikey MWSSRHFQMROXGK-SWLSCSKDSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 83.99 ChemAxon polarizability 33.76 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 152640 Specdb::MsMs 2797073 Specdb::MsMs 2797074 Specdb::MsMs 2797075 Specdb::MsMs 2881541 Specdb::MsMs 2881542 Specdb::MsMs 2881543 Specdb::NmrOneD 74152 Specdb::NmrOneD 74153 Specdb::NmrOneD 74154 Specdb::NmrOneD 74155 Specdb::NmrOneD 74156 Specdb::NmrOneD 74157 Specdb::NmrOneD 74158 Specdb::NmrOneD 74159 Specdb::NmrOneD 74160 Specdb::NmrOneD 74161 Specdb::NmrOneD 74162 Specdb::NmrOneD 74163 Specdb::NmrOneD 74164 Specdb::NmrOneD 74165 Specdb::NmrOneD 74166 Specdb::NmrOneD 74167 Specdb::NmrOneD 74168 Specdb::NmrOneD 74169 Specdb::NmrOneD 74170 Specdb::NmrOneD 74171 FOBI:08654