1.0 2010-04-08 22:13:56 UTC 2019-11-26 03:16:42 UTC FDB018803 Tercatain A tannin constituent isolated from Punica granatum (pomegranate). Tercatain is found in fruits and pomegranate. 1,4-Di-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose Tercatain C34H26O22 786.557 786.091572516 (1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-23-yl 3,4,5-trihydroxybenzoate (1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-23-yl 3,4,5-trihydroxybenzoate 103744-87-2 O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]1[C@@H]2OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)33(51)55-29(28)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34+/m1/s1 NALYUPYCMXELRP-LQZDAVIGSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carboxylic acid esters Galloyl esters Hydrocarbon derivatives Lactones Macrolides and analogues Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives Secondary alcohols Tetracarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydrolyzable tannin Lactone M-hydroxybenzoic acid ester Macrolide 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 Polyol Pyrogallol derivative Secondary alcohol Tetracarboxylic acid or derivatives logp 2.66 ALOGPS logs -2.68 ALOGPS solubility 1.66e+00 g/l ALOGPS logp 2.68 ChemAxon pka_strongest_acidic 7.34 ChemAxon pka_strongest_basic -6.1 ChemAxon iupac (1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-23-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 786.557 ChemAxon mono_mass 786.091572516 ChemAxon smiles O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]1[C@@H]2OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C34H26O22 ChemAxon inchi InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)33(51)55-29(28)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34+/m1/s1 ChemAxon inchikey NALYUPYCMXELRP-LQZDAVIGSA-N ChemAxon polar_surface_area 377.42 ChemAxon refractivity 178.06 ChemAxon polarizability 69.45 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 18 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB39263 #<Reference:0x000055ce315b27a0> Fruits Unknown generic Pomegranate Type 1 specific Punica granatum 22663