1.0 2010-04-08 22:10:06 UTC 2019-11-26 03:06:34 UTC FDB012317 Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) Constituent of leaves of Mangifera indica (mango). Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) is found in fruits. Maclurin 3-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) C33H28O17 696.5652 696.13264947 {6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate {6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate 92631-85-1 OC1C(O)C(OC(=O)C2=CC=C(O)C=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=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)33(47)50-31-29(45)27(43)22(11-48-32(46)14-8-20(39)26(42)21(40)9-14)49-30(31)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 KLKOBSQIPPYKDT-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 Hydrocarbon derivatives Monosaccharides 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 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 2.76 ALOGPS logs -3.15 ALOGPS solubility 4.90e-01 g/l ALOGPS melting_point Mp 193-194° logp 4.23 ChemAxon pka_strongest_acidic 7.21 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac {6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 696.5652 ChemAxon mono_mass 696.13264947 ChemAxon smiles OC1C(O)C(OC(=O)C2=CC=C(O)C=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=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)33(47)50-31-29(45)27(43)22(11-48-32(46)14-8-20(39)26(42)21(40)9-14)49-30(31)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 KLKOBSQIPPYKDT-UHFFFAOYSA-N ChemAxon polar_surface_area 301.43 ChemAxon refractivity 167.22 ChemAxon polarizability 66.5 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12030 Specdb::CMs 745335 Specdb::CMs 745336 Specdb::CMs 745337 Specdb::CMs 745338 Specdb::CMs 745339 Specdb::CMs 745340 Specdb::CMs 745341 Specdb::CMs 745342 Specdb::CMs 745343 Specdb::CMs 745344 Specdb::CMs 745345 Specdb::CMs 745346 Specdb::CMs 745347 Specdb::CMs 745348 Specdb::CMs 745349 Specdb::CMs 745350 Specdb::CMs 745351 Specdb::CMs 745352 Specdb::CMs 745353 Specdb::CMs 745354 Specdb::CMs 745355 Specdb::CMs 745356 Specdb::CMs 745357 Specdb::CMs 745358 Specdb::MsMs 73749 Specdb::MsMs 73750 Specdb::MsMs 73751 Specdb::MsMs 132978 Specdb::MsMs 132979 Specdb::MsMs 132980 Specdb::MsMs 2698257 Specdb::MsMs 2698258 Specdb::MsMs 2698259 Specdb::MsMs 2984498 Specdb::MsMs 2984499 Specdb::MsMs 2984500 HMDB34068 #<Reference:0x000055ce31ceb2b0> Fruits Unknown generic