1.0 2010-04-08 22:14:52 UTC 2019-11-26 03:18:37 UTC FDB020206 Theaflavonin Fermentation production isolated from black tea. Theaflavonin is found in tea. C43H36O24 936.7315 936.15965208 2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 144207-59-0 OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)C(O)C1O InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2 LUYANQLLUZLLRS-UHFFFAOYSA-N belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Thiolanes Organic compounds Organoheterocyclic compounds Thiolanes Aliphatic heteromonocyclic compounds Alkyl bromides Hydrocarbon derivatives Organic oxides Organobromides Sulfones Aliphatic heteromonocyclic compound Alkyl bromide Alkyl halide Hydrocarbon derivative Organic oxide Organic oxygen compound Organobromide Organohalogen compound Sulfone Thiolane logp 2.96 ALOGPS logs -2.90 ALOGPS solubility 1.19e+00 g/l ALOGPS logp 2.3 ChemAxon pka_strongest_acidic 6.41 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac 2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 936.7315 ChemAxon mono_mass 936.15965208 ChemAxon smiles OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)C(O)C1O ChemAxon formula C43H36O24 ChemAxon inchi InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2 ChemAxon inchikey LUYANQLLUZLLRS-UHFFFAOYSA-N ChemAxon polar_surface_area 424.2 ChemAxon refractivity 222.08 ChemAxon polarizability 86.05 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 23 ChemAxon donor_count 17 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 291400 Specdb::MsMs 291401 Specdb::MsMs 291402 Specdb::MsMs 331294 Specdb::MsMs 331295 Specdb::MsMs 331296 Specdb::MsMs 2673955 Specdb::MsMs 2673956 Specdb::MsMs 2673957 Specdb::MsMs 3032087 Specdb::MsMs 3032088 Specdb::MsMs 3032089 HMDB40453 #<Reference:0x000055ce3260b868> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442