1.0 2010-04-08 22:13:56 UTC 2019-11-26 03:16:41 UTC FDB018797 Sanguiin H8 Ellagitannin isolated from Sanguisorba officinalis (burnet bloodwort). Sanguiin H8 is found in tea and herbs and spices. Ethyl 2-acetylnonan-1-oate Nonanoic acid, 2-acetyl-, ethyl ester C54H42O36 1266.8897 1266.145577736 (10S,11R,12R,13R,15R)-6-[5-({[(10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate (10S,11R,12R,13R,15R)-6-[5-({[(10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate 98975-04-3 OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(OC3=C4C(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]3O[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H](O)[C@@H](O)[C@@H]3OC4=O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1O InChI=1S/C54H42O36/c55-8-22-34(67)45-46(88-51(80)14-7-20(61)32(65)36(69)25(14)24-13(50(79)87-45)6-19(60)31(64)35(24)68)54(84-22)90-48(77)11-3-17(58)30(63)21(4-11)83-44-28-27(38(71)39(72)40(44)73)26-12(5-18(59)33(66)37(26)70)49(78)82-9-23-43(86-52(28)81)41(74)42(75)53(85-23)89-47(76)10-1-15(56)29(62)16(57)2-10/h1-7,22-23,34,41-43,45-46,53-75H,8-9H2/t22-,23-,34-,41-,42-,43-,45+,46-,53-,54+/m1/s1 WUALHADVSUQRQJ-ACASXHEFSA-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 Catechols Diarylethers Galloyl esters Hexacarboxylic acids and derivatives Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Primary alcohols Pyrogallols and derivatives Secondary alcohols 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 Catechol Diaryl ether Dihydroxybenzoic acid Ether Gallic acid or derivatives Galloyl ester Hexacarboxylic acid or derivatives 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 Phenol ether Phenoxy compound Polyol Primary alcohol Pyrogallol derivative Secondary alcohol logp 3.17 ALOGPS logs -2.65 ALOGPS solubility 2.81e+00 g/l ALOGPS logp 2.02 ChemAxon pka_strongest_acidic 6.13 ChemAxon pka_strongest_basic -6.2 ChemAxon iupac (10S,11R,12R,13R,15R)-6-[5-({[(10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 1266.8897 ChemAxon mono_mass 1266.145577736 ChemAxon smiles OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(OC3=C4C(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]3O[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H](O)[C@@H](O)[C@@H]3OC4=O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1O ChemAxon formula C54H42O36 ChemAxon inchi InChI=1S/C54H42O36/c55-8-22-34(67)45-46(88-51(80)14-7-20(61)32(65)36(69)25(14)24-13(50(79)87-45)6-19(60)31(64)35(24)68)54(84-22)90-48(77)11-3-17(58)30(63)21(4-11)83-44-28-27(38(71)39(72)40(44)73)26-12(5-18(59)33(66)37(26)70)49(78)82-9-23-43(86-52(28)81)41(74)42(75)53(85-23)89-47(76)10-1-15(56)29(62)16(57)2-10/h1-7,22-23,34,41-43,45-46,53-75H,8-9H2/t22-,23-,34-,41-,42-,43-,45+,46-,53-,54+/m1/s1 ChemAxon inchikey WUALHADVSUQRQJ-ACASXHEFSA-N ChemAxon polar_surface_area 610.32 ChemAxon refractivity 282.79 ChemAxon polarizability 112.99 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 29 ChemAxon donor_count 21 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon HMDB39258 #<Reference:0x000055ce3226d760> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442