1.0 2010-04-08 22:15:01 UTC 2019-11-26 03:18:55 UTC FDB020424 Isobiflorin 6''-gallate Constituent of Syzygium aromaticum (clove). Isobiflorin 6''-gallate is found in herbs and spices. Isobiflorin 6''-gallate Isobiflorin 6''-O-(3,4,5-trihydroxybenzoate) C23H22O13 506.413 506.10604079 [6-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate [6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 152041-17-3 CC1=CC(=O)C2=C(O1)C(C1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)=C(O)C=C2O InChI=1S/C23H22O13/c1-7-2-9(24)15-10(25)5-11(26)16(21(15)35-7)22-20(32)19(31)18(30)14(36-22)6-34-23(33)8-3-12(27)17(29)13(28)4-8/h2-5,14,18-20,22,25-32H,6H2,1H3 LEHONRZMEVUGDI-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 heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzoyl derivatives C-glycosyl compounds Carboxylic acid esters Chromones Dialkyl ethers Galloyl esters Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Pyrogallols and derivatives Secondary alcohols Vinylogous acids m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl C-glycosyl compound Carboxylic acid derivative Carboxylic acid ester Chromone Dialkyl ether Ether Gallic acid or derivatives Galloyl ester Heteroaromatic compound Hydrocarbon derivative M-hydroxybenzoic acid ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenolic glycoside Polyol Pyran Pyranone Pyrogallol derivative Secondary alcohol Vinylogous acid logp 0.93 ALOGPS logs -2.44 ALOGPS solubility 1.84e+00 g/l ALOGPS logp 0.74 ChemAxon pka_strongest_acidic 6.21 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [6-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 506.413 ChemAxon mono_mass 506.10604079 ChemAxon smiles CC1=CC(=O)C2=C(O1)C(C1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)=C(O)C=C2O ChemAxon formula C23H22O13 ChemAxon inchi InChI=1S/C23H22O13/c1-7-2-9(24)15-10(25)5-11(26)16(21(15)35-7)22-20(32)19(31)18(30)14(36-22)6-34-23(33)8-3-12(27)17(29)13(28)4-8/h2-5,14,18-20,22,25-32H,6H2,1H3 ChemAxon inchikey LEHONRZMEVUGDI-UHFFFAOYSA-N ChemAxon polar_surface_area 223.67 ChemAxon refractivity 119.95 ChemAxon polarizability 47.51 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 314101 Specdb::MsMs 314102 Specdb::MsMs 314103 Specdb::MsMs 359770 Specdb::MsMs 359771 Specdb::MsMs 359772 Specdb::MsMs 2373723 Specdb::MsMs 2373724 Specdb::MsMs 2373725 Specdb::MsMs 2564649 Specdb::MsMs 2564650 Specdb::MsMs 2564651 Specdb::CMs 21622 Specdb::CMs 46874 Specdb::CMs 171096 Specdb::CMs 171098 Specdb::CMs 171100 Specdb::CMs 171102 Specdb::CMs 171104 Specdb::CMs 171106 Specdb::CMs 171108 Specdb::CMs 171110 Specdb::CMs 171113 Specdb::CMs 171114 Specdb::CMs 171116 Specdb::CMs 171118 Specdb::CMs 171120 Specdb::CMs 280680 HMDB40633 #<Reference:0x000055ce32c77b20> Herbs and Spices Unknown generic