1.0 2010-04-08 22:12:30 UTC 2025-11-19 01:47:50 UTC FDB016540 4beta-(2-Aminoethylthio)catechin Constituent of Vitis vinifera (wine grape). 4beta-(2-Aminoethylthio)catechin is found in alcoholic beverages and fruits. 4b-(2-Aminoethylthio)catechin C17H19NO6S 365.401 365.093308035 4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol NCCSC1C(O)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1 InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2 RTWGDOBXVVOEQF-UHFFFAOYSA-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 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Benzene and substituted derivatives Catechols Dialkylthioethers Hydrocarbon derivatives Monoalkylamines Organopnictogen compounds Oxacyclic compounds Polyols Secondary alcohols Sulfenyl compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Amine Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechin Catechol Chromane Dialkylthioether Ether Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Phenol Polyol Primary aliphatic amine Primary amine Secondary alcohol Sulfenyl compound Thioether logp 0.51 ALOGPS logs -2.93 ALOGPS solubility 4.25e-01 g/l ALOGPS logp 0.29 ChemAxon pka_strongest_acidic 8.75 ChemAxon pka_strongest_basic 9.82 ChemAxon iupac 4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ChemAxon average_mass 365.401 ChemAxon mono_mass 365.093308035 ChemAxon smiles NCCSC1C(O)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1 ChemAxon formula C17H19NO6S ChemAxon inchi InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2 ChemAxon inchikey RTWGDOBXVVOEQF-UHFFFAOYSA-N ChemAxon polar_surface_area 136.4 ChemAxon refractivity 94.17 ChemAxon polarizability 35.59 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 6 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17629 Specdb::CMs 45408 Specdb::CMs 132076 Specdb::CMs 139810 Specdb::MsMs 7697 Specdb::MsMs 7698 Specdb::MsMs 7699 Specdb::MsMs 14369 Specdb::MsMs 14370 Specdb::MsMs 14371 Specdb::MsMs 2823602 Specdb::MsMs 2823603 Specdb::MsMs 2823604 Specdb::MsMs 2859323 Specdb::MsMs 2859324 Specdb::MsMs 2859325 HMDB0037475 Alcoholic beverages Unknown generic Fruits Unknown generic