1.0 2010-04-08 22:10:31 UTC 2025-11-18 23:41:12 UTC FDB013086 Phenethyl 6-galloylglucoside Isolated from Rosa damascena (damask rose). Phenethyl 6-galloylglucoside is found in herbs and spices and green vegetables. Phenethyl 6-galloylglucoside C21H24O10 436.4093 436.136946988 [3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate [3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O InChI=1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2 ZMYPTBCSUJAIQL-UHFFFAOYSA-N belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Galloyl esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenetriol Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Galloyl ester Glycosyl compound Hydrocarbon derivative M-hydroxybenzoic acid ester Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Pyrogallol derivative Secondary alcohol logp 0.69 ALOGPS logs -2.55 ALOGPS solubility 1.23e+00 g/l ALOGPS logp 1.31 ChemAxon pka_strongest_acidic 8.11 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 436.4093 ChemAxon mono_mass 436.136946988 ChemAxon smiles OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O ChemAxon formula C21H24O10 ChemAxon inchi InChI=1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2 ChemAxon inchikey ZMYPTBCSUJAIQL-UHFFFAOYSA-N ChemAxon polar_surface_area 166.14 ChemAxon refractivity 105.81 ChemAxon polarizability 43.14 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16136 Specdb::CMs 43935 Specdb::CMs 137856 Specdb::CMs 145590 Specdb::MsMs 51162 Specdb::MsMs 51163 Specdb::MsMs 51164 Specdb::MsMs 158601 Specdb::MsMs 158602 Specdb::MsMs 158603 Specdb::MsMs 2267996 Specdb::MsMs 2267997 Specdb::MsMs 2267998 Specdb::MsMs 3070284 Specdb::MsMs 3070285 Specdb::MsMs 3070286 HMDB34573 Green vegetables Unknown generic Herbs and Spices Unknown generic