1.0 2010-04-08 22:15:01 UTC 2019-11-26 03:18:54 UTC FDB020419 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone Constituent of Syzygium aromaticum (clove). 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone is found in herbs and spices. 3'-(2'',3''-Bisgalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone C42H32O25 936.6885 936.123266574 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate 152041-24-2 CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=C(O)C(O)=C(O)C=C4C4=C(C(O)=C(O)C(O)=C4)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3 MSGAMBMKPONZHA-UHFFFAOYSA-N belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Tetracarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Aromatic heteropolycyclic 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 Galloyl esters Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives Vinylogous acids m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetophenone Acylphloroglucinol derivative Alkyl-phenylketone Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl C-glycosyl compound Carboxylic acid ester Dialkyl ether Ether Gallic acid or derivatives Galloyl ester Glycosyl compound Hydrocarbon derivative 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 Phenylketone Phloroglucinol derivative Polyol Pyrogallol derivative Tetracarboxylic acid or derivatives Vinylogous acid logp 3.32 ALOGPS logs -2.95 ALOGPS solubility 1.06e+00 g/l ALOGPS logp 6.08 ChemAxon pka_strongest_acidic 7.56 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 936.6885 ChemAxon mono_mass 936.123266574 ChemAxon smiles CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=C(O)C(O)=C(O)C=C4C4=C(C(O)=C(O)C(O)=C4)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O ChemAxon formula C42H32O25 ChemAxon inchi InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3 ChemAxon inchikey MSGAMBMKPONZHA-UHFFFAOYSA-N ChemAxon polar_surface_area 434.95 ChemAxon refractivity 217.66 ChemAxon polarizability 83.12 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 21 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 298768 Specdb::MsMs 298769 Specdb::MsMs 298770 Specdb::MsMs 340627 Specdb::MsMs 340628 Specdb::MsMs 340629 Specdb::MsMs 2416192 Specdb::MsMs 2416193 Specdb::MsMs 2416194 Specdb::MsMs 2546367 Specdb::MsMs 2546368 Specdb::MsMs 2546369 HMDB40628 #<Reference:0x000055ce30615f90> Herbs and Spices Unknown generic