1.0 2010-04-08 22:15:01 UTC 2019-11-26 03:18:54 UTC FDB020417 3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone Constituent of Syzygium aromaticum (clove). 3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone is found in herbs and spices. 3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone C35H30O21 786.6001 786.127958022 [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 152041-22-0 CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)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/C35H30O21/c1-10(36)23-14(37)8-15(38)24(29(23)49)30-32(56-35(52)13-6-20(43)27(47)21(44)7-13)31(55-34(51)12-4-18(41)26(46)19(42)5-12)28(48)22(54-30)9-53-33(50)11-2-16(39)25(45)17(40)3-11/h2-8,22,28,30-32,37-49H,9H2,1H3 AAXKOSGKHIOTGK-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 1,2-diols 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 Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Pyrogallols and derivatives Secondary alcohols Vinylogous acids m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1,2-diol 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 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 Pyrogallol derivative Secondary alcohol Vinylogous acid logp 2.94 ALOGPS logs -2.96 ALOGPS solubility 8.68e-01 g/l ALOGPS logp 3.92 ChemAxon pka_strongest_acidic 7.65 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 786.6001 ChemAxon mono_mass 786.127958022 ChemAxon smiles CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)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 C35H30O21 ChemAxon inchi InChI=1S/C35H30O21/c1-10(36)23-14(37)8-15(38)24(29(23)49)30-32(56-35(52)13-6-20(43)27(47)21(44)7-13)31(55-34(51)12-4-18(41)26(46)19(42)5-12)28(48)22(54-30)9-53-33(50)11-2-16(39)25(45)17(40)3-11/h2-8,22,28,30-32,37-49H,9H2,1H3 ChemAxon inchikey AAXKOSGKHIOTGK-UHFFFAOYSA-N ChemAxon polar_surface_area 368.19 ChemAxon refractivity 182.82 ChemAxon polarizability 73.89 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 314107 Specdb::MsMs 314108 Specdb::MsMs 314109 Specdb::MsMs 359776 Specdb::MsMs 359777 Specdb::MsMs 359778 Specdb::MsMs 2792285 Specdb::MsMs 2792286 Specdb::MsMs 2792287 Specdb::MsMs 2917367 Specdb::MsMs 2917368 Specdb::MsMs 2917369 Specdb::CMs 59126 Specdb::CMs 786171 Specdb::CMs 786172 Specdb::CMs 786173 Specdb::CMs 786174 Specdb::CMs 786175 Specdb::CMs 786176 Specdb::CMs 786177 Specdb::CMs 786178 Specdb::CMs 786179 Specdb::CMs 786180 HMDB40626 #<Reference:0x000055ce3192edc0> Herbs and Spices Unknown generic