1.0 2010-04-08 22:15:32 UTC 2025-11-19 02:36:06 UTC FDB021201 Picraquassioside A Constituent of Ruta graveolens (rue). Picraquassioside A is found in herbs and spices. Picraquassioside A C18H22O10 398.3613 398.121296924 3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid 3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid 169312-28-1 COC1=C2C=COC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1CCC(O)=O InChI=1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21) FQTKOEVCGAVVIG-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 Acetals Alkyl aryl ethers Anisoles Benzofurans Carbonyl compounds Carboxylic acids Furans Heteroaromatic compounds Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzofuran Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Furan Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp -0.05 ALOGPS logs -1.97 ALOGPS solubility 4.26e+00 g/l ALOGPS logp -0.51 ChemAxon pka_strongest_acidic 4.2 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid ChemAxon average_mass 398.3613 ChemAxon mono_mass 398.121296924 ChemAxon smiles COC1=C2C=COC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1CCC(O)=O ChemAxon formula C18H22O10 ChemAxon inchi InChI=1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21) ChemAxon inchikey FQTKOEVCGAVVIG-UHFFFAOYSA-N ChemAxon polar_surface_area 159.05 ChemAxon refractivity 91.4 ChemAxon polarizability 38.36 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19731 Specdb::CMs 47228 Specdb::CMs 151791 Specdb::NmrOneD 46042 Specdb::NmrOneD 46043 Specdb::NmrOneD 46044 Specdb::NmrOneD 46045 Specdb::NmrOneD 46046 Specdb::NmrOneD 46047 Specdb::NmrOneD 46048 Specdb::NmrOneD 46049 Specdb::NmrOneD 46050 Specdb::NmrOneD 46051 Specdb::NmrOneD 46052 Specdb::NmrOneD 46053 Specdb::NmrOneD 46054 Specdb::NmrOneD 46055 Specdb::NmrOneD 46056 Specdb::NmrOneD 46057 Specdb::NmrOneD 46058 Specdb::NmrOneD 46059 Specdb::NmrOneD 46060 Specdb::NmrOneD 46061 Specdb::MsMs 309910 Specdb::MsMs 309911 Specdb::MsMs 309912 Specdb::MsMs 354463 Specdb::MsMs 354464 Specdb::MsMs 354465 Specdb::MsMs 2305503 Specdb::MsMs 2305504 Specdb::MsMs 2305505 Specdb::MsMs 3062854 Specdb::MsMs 3062855 Specdb::MsMs 3062856 HMDB41285 #<Reference:0x000055ce3253f830> Herbs and Spices Unknown generic