1.0 2010-04-08 22:15:05 UTC 2019-11-26 03:19:03 UTC FDB020520 Vitilagin Constituent of the leaves of Vitis vinifera (wine grape). Vitilagin is found in alcoholic beverages, fruits, and common grape. C34H26O23 802.5564 802.086487138 1,11,18,19,23,23-hexahydroxy-2,5,15-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate 1,11,18,19,23,23-hexahydroxy-2,5,15-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate 85200-63-1 OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=CC(=O)C4(O)OC5=C(O)C(O)=CC(=C5C3C4(O)O)C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2 XPOXLICDNPVKBQ-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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carbonyl hydrates Cyclohexenones Enoate esters Galloyl esters Hemiacetals Hydrocarbon derivatives Lactones 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-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carbonyl group Carbonyl hydrate Carboxylic acid derivative Carboxylic acid ester Chromane Cyclohexenone Dihydroxybenzoic acid Enoate ester Gallic acid or derivatives Galloyl ester Hemiacetal Hydrocarbon derivative Hydrolyzable tannin Ketone 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 Tetracarboxylic acid or derivatives logp 1.63 ALOGPS logs -2.20 ALOGPS solubility 5.09e+00 g/l ALOGPS melting_point Mp 220-228° dec. logp 1.34 ChemAxon pka_strongest_acidic 5.69 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 1,11,18,19,23,23-hexahydroxy-2,5,15-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 802.5564 ChemAxon mono_mass 802.086487138 ChemAxon smiles OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=CC(=O)C4(O)OC5=C(O)C(O)=CC(=C5C3C4(O)O)C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C34H26O23 ChemAxon inchi InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2 ChemAxon inchikey XPOXLICDNPVKBQ-UHFFFAOYSA-N ChemAxon polar_surface_area 383.49 ChemAxon refractivity 175.71 ChemAxon polarizability 71.39 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 19 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 788082 Specdb::CMs 788083 Specdb::CMs 788084 Specdb::CMs 788085 Specdb::CMs 788086 Specdb::CMs 788087 Specdb::CMs 788088 Specdb::CMs 788089 Specdb::CMs 788090 Specdb::MsMs 315031 Specdb::MsMs 315032 Specdb::MsMs 315033 Specdb::MsMs 360901 Specdb::MsMs 360902 Specdb::MsMs 360903 Specdb::MsMs 2798441 Specdb::MsMs 2798442 Specdb::MsMs 2798443 Specdb::MsMs 2883158 Specdb::MsMs 2883159 Specdb::MsMs 2883160 HMDB40714 #<Reference:0x00007f093c0e9880> Alcoholic beverages Unknown generic Common grape Type 1 specific Vitis vinifera 29760 8.9 8.9 8.9 mg/100 g Fruits Unknown generic