1.0 2010-04-08 22:05:13 UTC 2019-11-26 02:56:56 UTC FDB002059 Syzyginin A Ellagitannin isolated from Syzygium aromaticum (clove). Syzyginin A is found in herbs and spices and cloves. C48H34O31 1106.765 1106.10840437 3,4,5-trihydroxy-2-{[(10R,11S,12R,13S,15R)-3,4,5,21,23-pentahydroxy-8,18-dioxo-11,12,13-tris(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-22-yl]oxy}benzoic acid 3,4,5-trihydroxy-2-{[(10R,11S,12R,13S,15R)-3,4,5,21,23-pentahydroxy-8,18-dioxo-11,12,13-tris(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-22-yl]oxy}benzoic acid 185424-92-4 OC(=O)C1=C(OC2=C(O)C3=C(C=C2O)C(=O)OC[C@H]2O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C32)C(O)=C(O)C(O)=C1 InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)58)43(68)77-40-39-26(74-48(79-45(70)13-5-21(53)31(60)22(54)6-13)41(40)78-44(69)12-3-19(51)30(59)20(52)4-12)10-73-46(71)14-8-25(57)38(75-37-16(42(66)67)9-24(56)33(62)36(37)65)35(64)28(14)27-15(47(72)76-39)7-23(55)32(61)34(27)63/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1 HYXQWPAKDBAJLB-DQLQDYHGSA-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 Benzoic acids Benzoyl derivatives Carboxylic acid esters Carboxylic acids Diarylethers Gallic acids Galloyl esters Hexacarboxylic acids and derivatives Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Diaryl ether Ether Gallic acid Gallic acid or derivatives Galloyl ester Hexacarboxylic acid or derivatives Hydrocarbon derivative Hydrolyzable tannin Hydroxybenzoic acid 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 logp 3.75 ALOGPS logs -2.97 ALOGPS solubility 1.18e+00 g/l ALOGPS logp 4.82 ChemAxon pka_strongest_acidic 3.44 ChemAxon pka_strongest_basic -6.1 ChemAxon iupac 3,4,5-trihydroxy-2-{[(10R,11S,12R,13S,15R)-3,4,5,21,23-pentahydroxy-8,18-dioxo-11,12,13-tris(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-22-yl]oxy}benzoic acid ChemAxon average_mass 1106.765 ChemAxon mono_mass 1106.10840437 ChemAxon smiles OC(=O)C1=C(OC2=C(O)C3=C(C=C2O)C(=O)OC[C@H]2O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C32)C(O)=C(O)C(O)=C1 ChemAxon formula C48H34O31 ChemAxon inchi InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)58)43(68)77-40-39-26(74-48(79-45(70)13-5-21(53)31(60)22(54)6-13)41(40)78-44(69)12-3-19(51)30(59)20(52)4-12)10-73-46(71)14-8-25(57)38(75-37-16(42(66)67)9-24(56)33(62)36(37)65)35(64)28(14)27-15(47(72)76-39)7-23(55)32(61)34(27)63/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1 ChemAxon inchikey HYXQWPAKDBAJLB-DQLQDYHGSA-N ChemAxon polar_surface_area 531.17 ChemAxon refractivity 251.28 ChemAxon polarizability 95.95 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 25 ChemAxon donor_count 18 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon HMDB30236 #<Reference:0x000055ce31f86858> Cloves Type 1 specific Syzygium aromaticum 219868 Herbs and Spices Unknown generic