1.0 2010-04-08 22:12:09 UTC 2019-11-26 03:12:28 UTC FDB015949 Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) Constituent of oat grains (Avena sativa). Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) is found in oat and cereals and cereal products. C32H38O17 694.6339 694.21089979 14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecane-3,8-dione 14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecane-3,8-dione COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1 InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3 TVWBWDIJOLFFCK-UHFFFAOYSA-N belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Stilbene glycosides Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acid esters Cyclobutane lignans Dicarboxylic acids and derivatives Disaccharides Hydrocarbon derivatives Ketals Lactones Lignan glycosides Lignan lactones Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclobutane lignan skeleton Dicarboxylic acid or derivatives Disaccharide Ether Glycosyl compound Hydrocarbon derivative Ketal Lactone Lignan glycoside Lignan lactone Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Secondary alcohol Stilbene glycoside Tetrahydrofuran logp 0.32 ALOGPS logs -2.28 ALOGPS solubility 3.67e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 9.64 ChemAxon pka_strongest_basic -3 ChemAxon iupac 14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecane-3,8-dione ChemAxon average_mass 694.6339 ChemAxon mono_mass 694.21089979 ChemAxon smiles COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1 ChemAxon formula C32H38O17 ChemAxon inchi InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3 ChemAxon inchikey TVWBWDIJOLFFCK-UHFFFAOYSA-N ChemAxon polar_surface_area 260.59 ChemAxon refractivity 158.85 ChemAxon polarizability 67.47 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13539 Specdb::CMs 744337 Specdb::CMs 744338 Specdb::CMs 744339 Specdb::CMs 744340 Specdb::CMs 744341 Specdb::CMs 744342 Specdb::CMs 744343 Specdb::CMs 744344 Specdb::CMs 744345 Specdb::CMs 744346 Specdb::CMs 744347 Specdb::CMs 744348 Specdb::CMs 744349 Specdb::CMs 744350 Specdb::CMs 744351 Specdb::CMs 744352 Specdb::CMs 744353 Specdb::CMs 744354 Specdb::CMs 744355 Specdb::CMs 744356 Specdb::CMs 744357 Specdb::CMs 744358 Specdb::CMs 744359 Specdb::CMs 744360 Specdb::NmrOneD 137970 Specdb::NmrOneD 137971 Specdb::NmrOneD 137972 Specdb::NmrOneD 137973 Specdb::NmrOneD 137974 Specdb::NmrOneD 137975 Specdb::NmrOneD 137976 Specdb::NmrOneD 137977 Specdb::NmrOneD 137978 Specdb::NmrOneD 137979 Specdb::NmrOneD 137980 Specdb::NmrOneD 137981 Specdb::NmrOneD 137982 Specdb::NmrOneD 137983 Specdb::NmrOneD 137984 Specdb::NmrOneD 137985 Specdb::NmrOneD 137986 Specdb::NmrOneD 137987 Specdb::NmrOneD 137988 Specdb::NmrOneD 137989 Specdb::MsMs 83310 Specdb::MsMs 83311 Specdb::MsMs 83312 Specdb::MsMs 144891 Specdb::MsMs 144892 Specdb::MsMs 144893 Specdb::MsMs 2453839 Specdb::MsMs 2453840 Specdb::MsMs 2453841 Specdb::MsMs 2485203 Specdb::MsMs 2485204 Specdb::MsMs 2485205 HMDB36978 #<Reference:0x000055ce31e2d010> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498