1.0 2010-04-08 22:14:14 UTC 2019-11-26 03:17:20 UTC FDB019257 Camellianin D Tannin constituent of Camellia japonica. Camellianin D is found in tea and fats and oils. C83H62O50 1859.3504 1858.230883084 (10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12R)-12-[(10R,11S)-11-{[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate (10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12R)-12-[(10R,11S)-11-{[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate OC([C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]3C(O)O[C@@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2O)C(=O)OC[C@H]1O)C1=C2OC([C@H](O)CC2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 InChI=1S/C83H62O50/c84-27-2-1-17(3-29(27)86)66-39(96)6-19-28(85)14-30(87)49(67(19)127-66)64(112)71-72(132-81(120)24-11-37(94)54(102)61(109)46(24)45-23(80(119)130-71)10-36(93)53(101)60(45)108)69-40(97)15-123-77(116)25-13-41(57(105)63(111)48(25)47-21(78(117)128-69)8-34(91)55(103)62(47)110)125-68-26(12-38(95)56(104)65(68)113)82(121)133-74-73(131-75(114)18-4-31(88)50(98)32(89)5-18)70-42(126-83(74)122)16-124-76(115)20-7-33(90)51(99)58(106)43(20)44-22(79(118)129-70)9-35(92)52(100)59(44)107/h1-5,7-14,39-40,42,64,66,69-74,83-113,122H,6,15-16H2/t39-,40-,42-,64?,66?,69-,70-,71+,72+,73+,74-,83?/m1/s1 HVRIHMHFMAINAY-PJXRUGNLSA-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 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Aromatic alcohols Benzoyl derivatives Carboxylic acid esters Catechins Catechols Diarylethers Galloyl esters Hemiacetals Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrogallols and derivatives Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 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 Aromatic alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechin Catechol Chromane Complex tannin Diaryl ether Dihydroxybenzoic acid Ether Flavan Flavan-3-ol Gallic acid or derivatives Galloyl ester Hemiacetal Hydrocarbon derivative Hydroxyflavonoid Lactone M-hydroxybenzoic acid ester Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ether Phenoxy compound Polyol Pyrogallol derivative Secondary alcohol logp 3.88 ALOGPS logs -2.80 ALOGPS solubility 2.92e+00 g/l ALOGPS logp 5.27 ChemAxon pka_strongest_acidic 6.55 ChemAxon pka_strongest_basic -5.9 ChemAxon iupac (10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12R)-12-[(10R,11S)-11-{[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate ChemAxon average_mass 1859.3504 ChemAxon mono_mass 1858.230883084 ChemAxon smiles OC([C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]3C(O)O[C@@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2O)C(=O)OC[C@H]1O)C1=C2OC([C@H](O)CC2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 ChemAxon formula C83H62O50 ChemAxon inchi InChI=1S/C83H62O50/c84-27-2-1-17(3-29(27)86)66-39(96)6-19-28(85)14-30(87)49(67(19)127-66)64(112)71-72(132-81(120)24-11-37(94)54(102)61(109)46(24)45-23(80(119)130-71)10-36(93)53(101)60(45)108)69-40(97)15-123-77(116)25-13-41(57(105)63(111)48(25)47-21(78(117)128-69)8-34(91)55(103)62(47)110)125-68-26(12-38(95)56(104)65(68)113)82(121)133-74-73(131-75(114)18-4-31(88)50(98)32(89)5-18)70-42(126-83(74)122)16-124-76(115)20-7-33(90)51(99)58(106)43(20)44-22(79(118)129-70)9-35(92)52(100)59(44)107/h1-5,7-14,39-40,42,64,66,69-74,83-113,122H,6,15-16H2/t39-,40-,42-,64?,66?,69-,70-,71+,72+,73+,74-,83?/m1/s1 ChemAxon inchikey HVRIHMHFMAINAY-PJXRUGNLSA-N ChemAxon polar_surface_area 865.22 ChemAxon refractivity 428.11 ChemAxon polarizability 166.39 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 41 ChemAxon donor_count 31 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon HMDB39629 #<Reference:0x000055ce3185b8d0> 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