1.0 2010-04-08 22:04:40 UTC 2020-02-24 19:11:09 UTC FDB000668 Gemin D Gemin d is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins 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) 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. Gemin d is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Gemin d can be found in cloves, which makes gemin d a potential biomarker for the consumption of this food product. 3-O-Galloyl-4,6-(S)-hexahydroxydiphenoyl-D-glucopyranose Gemin D C27H22O18 634.4528 634.0806139 3,4,5,12,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate 3,4,5,12,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate 84744-46-7 OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(38)45-23-21(37)27(41)43-13-5-42-25(39)7-3-11(30)17(33)19(35)14(7)15-8(26(40)44-22(13)23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-37,41H,5H2 RQOWLXQAJIAZMF-UHFFFAOYSA-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 Benzoyl derivatives Carboxylic acid esters Galloyl esters Hemiacetals Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives Secondary alcohols Tricarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 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 Hemiacetal Hydrocarbon derivative Hydrolyzable tannin 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 Polyol Pyrogallol derivative Secondary alcohol Tricarboxylic acid or derivatives logp 1.69 ALOGPS logs -2.34 ALOGPS solubility 2.93e+00 g/l ALOGPS logp 1.1 ChemAxon pka_strongest_acidic 7.41 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 3,4,5,12,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 634.4528 ChemAxon mono_mass 634.0806139 ChemAxon smiles OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O ChemAxon formula C27H22O18 ChemAxon inchi InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(38)45-23-21(37)27(41)43-13-5-42-25(39)7-3-11(30)17(33)19(35)14(7)15-8(26(40)44-22(13)23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-37,41H,5H2 ChemAxon inchikey RQOWLXQAJIAZMF-UHFFFAOYSA-N ChemAxon polar_surface_area 310.66 ChemAxon refractivity 142.3 ChemAxon polarizability 56.41 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 104826 Specdb::MsMs 104827 Specdb::MsMs 104828 Specdb::MsMs 171177 Specdb::MsMs 171178 Specdb::MsMs 171179 Specdb::MsMs 2801635 Specdb::MsMs 2801636 Specdb::MsMs 2801637 Specdb::MsMs 2877767 Specdb::MsMs 2877768 Specdb::MsMs 2877769 Specdb::CMs 64012 Specdb::CMs 590801 Specdb::CMs 590802 Specdb::CMs 590803 Specdb::CMs 590804 Specdb::CMs 590805 Specdb::CMs 590806 Specdb::CMs 590807 Specdb::CMs 590808 Specdb::CMs 590809 Specdb::CMs 590810 Specdb::CMs 590811 Specdb::CMs 590812 Specdb::CMs 590813 Specdb::CMs 590814 Specdb::CMs 590815 Specdb::CMs 590816 Specdb::CMs 590817 Specdb::CMs 590818 Specdb::CMs 590819 Specdb::CMs 590820 Specdb::CMs 590821 Specdb::CMs 590822 Specdb::CMs 590823 Specdb::CMs 590824 Cloves Type 1 specific Syzygium aromaticum 219868 117.5 117.5 117.5 mg/100 g Xanthine oxidase inhibitor 1431 An EC 1.17.3.* (oxidoreductase acting on CH or CH2 with oxygen as acceptor) inhibitor that interferes with the action of xanthine oxidase (EC 1.17.3.2).