1.02010-04-08 22:06:12 UTC2019-11-26 02:59:58 UTCFDB004350ent-Epigallocatechin 3-gallateEnt-epigallocatechin 3-gallate is a member of the class of compounds known as catechin gallates. Catechin gallates are organic compounds containing a gallate moiety glycosidically linked to a catechin. Ent-epigallocatechin 3-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ent-epigallocatechin 3-gallate can be found in tea, which makes ent-epigallocatechin 3-gallate a potential biomarker for the consumption of this food product. (+)-Epigallocatechin gallateent-Epigallocatechin 3-gallateent-Epigallocatechin gallateC22H18O11458.3717458.084911418(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate490-46-0OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1WMBWREPUVVBILR-RXVVDRJESA-N belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.Fatty alcoholsOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty alcoholsAliphatic acyclic compoundsHydrocarbon derivativesPrimary alcoholsAlcoholAliphatic acyclic compoundFatty alcoholHydrocarbon derivativeOrganic oxygen compoundOrganooxygen compoundPrimary alcohollogp2.38logs-3.80solubility7.28e-02 g/llogp3.08pka_strongest_acidic7.99pka_strongest_basic-5.4iupac(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoateaverage_mass458.3717mono_mass458.084911418smilesOC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1formulaC22H18O11inchiInChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1inchikeyWMBWREPUVVBILR-RXVVDRJESA-Npolar_surface_area197.37refractivity111.75polarizability42.2rotatable_bond_count4acceptor_count10donor_count8physiological_charge0formal_charge0Specdb::MsMs62148Specdb::MsMs62149Specdb::MsMs62150Specdb::MsMs118821Specdb::MsMs118822Specdb::MsMs118823Specdb::MsMs3600314Specdb::MsMs3600315Specdb::MsMs3600316Specdb::MsMs3600317Specdb::MsMs3600318Specdb::MsMs3600319Black teaType 1Green teaType 1Herbal teaType 1Red teaType 1TeaType 1specificCamellia sinensis4442