1.0 2010-04-08 22:13:54 UTC 2019-11-26 03:16:34 UTC FDB018731 Camelliatannin A Isolated from leaves of Camellia japonica. Camelliatannin A is found in tea and fats and oils. Camelliatannin A C49H36O27 1056.7939 1056.144395946 (14R,15S,19S)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione (14R,15S,19S)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione 138256-93-6 [H][C@@]1([C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O)C1=C2O[C@@H]([C@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22-,23-,30-,41-,43-,44+,45+/m1/s1 VFRPPNXPLILJQH-NBJDUYTKSA-N belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Complex tannins Organic compounds Phenylpropanoids and polyketides Tannins Complex tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Carboxylic acid esters Catechins Catechols Gallic acid and derivatives Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Polyols Secondary alcohols Tetracarboxylic acids and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Carboxylic acid derivative Carboxylic acid ester Catechin Catechol Chromane Complex tannin Ether Flavan Flavan-3-ol Gallic acid or derivatives Hydrocarbon derivative Hydroxyflavonoid Isochromane Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Secondary alcohol Tetracarboxylic acid or derivatives logp 3.02 ALOGPS logs -2.71 ALOGPS solubility 2.04e+00 g/l ALOGPS logp 3.21 ChemAxon pka_strongest_acidic 7.23 ChemAxon pka_strongest_basic -6.2 ChemAxon iupac (14R,15S,19S)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione ChemAxon average_mass 1056.7939 ChemAxon mono_mass 1056.144395946 ChemAxon smiles [H][C@@]1([C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O)C1=C2O[C@@H]([C@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 ChemAxon formula C49H36O27 ChemAxon inchi InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22-,23-,30-,41-,43-,44+,45+/m1/s1 ChemAxon inchikey VFRPPNXPLILJQH-NBJDUYTKSA-N ChemAxon polar_surface_area 478.57 ChemAxon refractivity 249.14 ChemAxon polarizability 96.29 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 23 ChemAxon donor_count 18 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB39203 #<Reference:0x000055ce30443910> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442