1.0 2010-04-08 22:15:00 UTC 2019-11-26 03:18:54 UTC FDB020415 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone Constituent of Syzygium aromaticum (clove). 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone is found in herbs and spices. 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone C28H26O17 634.4958 634.116999406 2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate 2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate 152041-20-8 CC(=O)C1=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O InChI=1S/C28H26O17/c1-8(30)18-11(31)6-12(32)19(23(18)40)24-26(45-28(42)10-4-15(35)21(38)16(36)5-10)25(22(39)17(7-29)43-24)44-27(41)9-2-13(33)20(37)14(34)3-9/h2-6,17,22,24-26,29,31-40H,7H2,1H3 NJYDDAGEVQMOBI-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetophenones Acylphloroglucinols and derivatives Alkyl-phenylketones Aryl alkyl ketones Benzoyl derivatives C-glycosyl compounds Carboxylic acid esters Dialkyl ethers Dicarboxylic acids and derivatives Galloyl esters Hexoses Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrogallols and derivatives Secondary alcohols Vinylogous acids m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetophenone Acylphloroglucinol derivative Alcohol Alkyl-phenylketone Aromatic heteromonocyclic compound Aryl alkyl ketone Aryl ketone Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl C-glycosyl compound Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Gallic acid or derivatives Galloyl ester Hexose monosaccharide Hydrocarbon derivative Ketone M-hydroxybenzoic acid ester Monocyclic benzene moiety Monosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenolic glycoside Phenylketone Phloroglucinol derivative Polyol Primary alcohol Pyrogallol derivative Secondary alcohol Vinylogous acid logp 1.99 ALOGPS logs -2.58 ALOGPS solubility 1.68e+00 g/l ALOGPS logp 2.33 ChemAxon pka_strongest_acidic 7.8 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 634.4958 ChemAxon mono_mass 634.116999406 ChemAxon smiles CC(=O)C1=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O ChemAxon formula C28H26O17 ChemAxon inchi InChI=1S/C28H26O17/c1-8(30)18-11(31)6-12(32)19(23(18)40)24-26(45-28(42)10-4-15(35)21(38)16(36)5-10)25(22(39)17(7-29)43-24)44-27(41)9-2-13(33)20(37)14(34)3-9/h2-6,17,22,24-26,29,31-40H,7H2,1H3 ChemAxon inchikey NJYDDAGEVQMOBI-UHFFFAOYSA-N ChemAxon polar_surface_area 301.43 ChemAxon refractivity 147.05 ChemAxon polarizability 59.26 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11890 Specdb::CMs 591283 Specdb::CMs 591284 Specdb::CMs 591285 Specdb::CMs 591286 Specdb::CMs 591287 Specdb::CMs 591288 Specdb::CMs 591289 Specdb::CMs 591290 Specdb::CMs 591291 Specdb::CMs 591292 Specdb::CMs 591293 Specdb::CMs 591294 Specdb::CMs 591295 Specdb::CMs 591296 Specdb::CMs 591297 Specdb::CMs 591298 Specdb::CMs 591299 Specdb::CMs 591300 Specdb::CMs 591301 Specdb::CMs 591302 Specdb::CMs 591303 Specdb::CMs 591304 Specdb::CMs 591305 Specdb::CMs 591306 Specdb::MsMs 292216 Specdb::MsMs 292217 Specdb::MsMs 292218 Specdb::MsMs 332353 Specdb::MsMs 332354 Specdb::MsMs 332355 Specdb::MsMs 2726450 Specdb::MsMs 2726451 Specdb::MsMs 2726452 Specdb::MsMs 2978975 Specdb::MsMs 2978976 Specdb::MsMs 2978977 HMDB40624 #<Reference:0x000055ce332e3068> Herbs and Spices Unknown generic