1.0 2010-04-08 22:13:53 UTC 2019-11-26 03:16:33 UTC FDB018717 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose Isolated from commercial rhubarbs (Rheum subspecies). 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose is found in green vegetables and garden rhubarb. C22H22O11 462.4035 462.116211546 4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate 4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate 56994-83-3 OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=CC=C2)C(O)C1O InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6- FISMJUPMCGKNNX-SREVYHEPSA-N belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Tannins Organic compounds Phenylpropanoids and polyketides Tannins Aromatic heteromonocyclic compounds 1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carboxylic acid esters Galloyl esters Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Pyrogallols and derivatives Secondary alcohols Tricarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1,2-diol 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Galloyl ester Hydrocarbon derivative 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 Polyol Pyrogallol derivative Secondary alcohol Tannin Tricarboxylic acid or derivatives a hydrolyzable tannin logp 1.39 ALOGPS logs -2.74 ALOGPS solubility 8.51e-01 g/l ALOGPS melting_point Mp 190-193° logp 1.69 ChemAxon pka_strongest_acidic 8.08 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 462.4035 ChemAxon mono_mass 462.116211546 ChemAxon smiles OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=CC=C2)C(O)C1O ChemAxon formula C22H22O11 ChemAxon inchi InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6- ChemAxon inchikey FISMJUPMCGKNNX-SREVYHEPSA-N ChemAxon polar_surface_area 183.21 ChemAxon refractivity 111.26 ChemAxon polarizability 45.05 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21915 Specdb::CMs 46309 Specdb::CMs 157852 Specdb::CMs 157854 Specdb::CMs 157855 Specdb::CMs 157858 Specdb::CMs 157860 Specdb::CMs 158261 Specdb::CMs 280202 Specdb::MsMs 42795 Specdb::MsMs 42796 Specdb::MsMs 42797 Specdb::MsMs 128133 Specdb::MsMs 128134 Specdb::MsMs 128135 Specdb::MsMs 2840169 Specdb::MsMs 2840170 Specdb::MsMs 2840171 Specdb::MsMs 2869512 Specdb::MsMs 2869513 Specdb::MsMs 2869514 HMDB39189 #<Reference:0x000055ce31d7f190> Garden rhubarb Type 1 specific Rheum rhabarbarum 3621 Green vegetables Unknown generic