1.0 2010-04-08 22:10:06 UTC 2019-11-26 03:06:34 UTC FDB012316 Maclurin 3-C-(2''-galloyl-6''-p-hydroxybenzoyl-glucoside) Constituent of leaves of Mangifera indica (mango). Maclurin 3-C-(2''-galloyl-6''-p-hydroxybenzoyl-glucoside) is found in fruits. Maclurin 3-C-(2''-galloyl-6''-p-hydroxybenzoyl-glucoside) C33H28O17 696.5652 696.13264947 2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 92631-84-0 OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1COC(=O)C1=CC=C(O)C=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)32(46)48-11-22-27(43)29(45)31(50-33(47)14-8-20(39)26(42)21(40)9-14)30(49-22)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2 POUWJMQLFDEGQD-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 Aryl-phenylketones Benzophenones Benzoyl derivatives C-glycosyl compounds Carboxylic acid esters Catechols Dialkyl ethers Dicarboxylic acids and derivatives Diphenylmethanes Galloyl esters Hexoses Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Phloroglucinols and derivatives 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 Alcohol Aromatic heteromonocyclic compound Aryl ketone Aryl-phenylketone Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzophenone Benzoyl C-glycosyl compound Carboxylic acid derivative Carboxylic acid ester Catechol Dialkyl ether Dicarboxylic acid or derivatives Diphenylmethane 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 Phloroglucinol derivative Polyol Pyrogallol derivative Secondary alcohol Vinylogous acid logp 2.79 ALOGPS logs -3.12 ALOGPS solubility 5.28e-01 g/l ALOGPS logp 4.23 ChemAxon pka_strongest_acidic 7.21 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 696.5652 ChemAxon mono_mass 696.13264947 ChemAxon smiles OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1COC(=O)C1=CC=C(O)C=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O ChemAxon formula C33H28O17 ChemAxon inchi InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)32(46)48-11-22-27(43)29(45)31(50-33(47)14-8-20(39)26(42)21(40)9-14)30(49-22)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2 ChemAxon inchikey POUWJMQLFDEGQD-UHFFFAOYSA-N ChemAxon polar_surface_area 301.43 ChemAxon refractivity 167.22 ChemAxon polarizability 66.48 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 100533 Specdb::MsMs 100534 Specdb::MsMs 100535 Specdb::MsMs 165888 Specdb::MsMs 165889 Specdb::MsMs 165890 Specdb::MsMs 2813726 Specdb::MsMs 2813727 Specdb::MsMs 2813728 Specdb::MsMs 2891652 Specdb::MsMs 2891653 Specdb::MsMs 2891654 Specdb::CMs 21582 Specdb::CMs 745269 Specdb::CMs 745270 Specdb::CMs 745271 Specdb::CMs 745272 Specdb::CMs 745273 Specdb::CMs 745274 Specdb::CMs 745275 Specdb::CMs 745276 Specdb::CMs 745277 Specdb::CMs 745278 Specdb::CMs 745279 Specdb::CMs 745280 Specdb::CMs 745281 Specdb::CMs 745282 Specdb::CMs 745283 Specdb::CMs 745284 Specdb::CMs 745285 Specdb::CMs 745286 Specdb::CMs 745287 Specdb::CMs 745288 Specdb::CMs 745289 Specdb::CMs 745290 Specdb::CMs 745291 Specdb::CMs 745292 HMDB34067 #<Reference:0x000055ce3178f320> Fruits Unknown generic