1.0 2010-04-08 22:14:39 UTC 2019-11-26 03:18:00 UTC FDB019894 Fagopyritol A3 Constituent of Fagopyrum esculentum (buckwheat). Fagopyritol A3 is found in cereals and cereal products. Fagopyritol A3 C24H42O21 666.5777 666.221858406 6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol OCC1OC(OCC2OC(OCC3OC(OC4C(O)C(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2 XCUQINBMYSWRHJ-UHFFFAOYSA-N belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Oligosaccharides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Cyclitols and derivatives Cyclohexanols Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Cyclic alcohol Cyclitol or derivatives Cyclohexanol Glycosyl compound Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol a galactosyl inositol a trisaccharide logp -2.42 ALOGPS logs -0.51 ALOGPS solubility 2.04e+02 g/l ALOGPS logp -9.1 ChemAxon pka_strongest_acidic 11.76 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol ChemAxon average_mass 666.5777 ChemAxon mono_mass 666.221858406 ChemAxon smiles OCC1OC(OCC2OC(OCC3OC(OC4C(O)C(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C24H42O21 ChemAxon inchi InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2 ChemAxon inchikey XCUQINBMYSWRHJ-UHFFFAOYSA-N ChemAxon polar_surface_area 358.83 ChemAxon refractivity 133.01 ChemAxon polarizability 62.53 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 21 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 322240 Specdb::MsMs 322241 Specdb::MsMs 322242 Specdb::MsMs 370093 Specdb::MsMs 370094 Specdb::MsMs 370095 Specdb::MsMs 2399028 Specdb::MsMs 2399029 Specdb::MsMs 2399030 Specdb::MsMs 2536238 Specdb::MsMs 2536239 Specdb::MsMs 2536240 Specdb::NmrOneD 38842 Specdb::NmrOneD 38843 Specdb::NmrOneD 38844 Specdb::NmrOneD 38845 Specdb::NmrOneD 38846 Specdb::NmrOneD 38847 Specdb::NmrOneD 38848 Specdb::NmrOneD 38849 Specdb::NmrOneD 38850 Specdb::NmrOneD 38851 Specdb::NmrOneD 38852 Specdb::NmrOneD 38853 Specdb::NmrOneD 38854 Specdb::NmrOneD 38855 Specdb::NmrOneD 38856 Specdb::NmrOneD 38857 Specdb::NmrOneD 38858 Specdb::NmrOneD 38859 Specdb::NmrOneD 38860 Specdb::NmrOneD 38861 Specdb::CMs 25399 Specdb::CMs 692510 Specdb::CMs 692511 Specdb::CMs 692512 Specdb::CMs 692513 Specdb::CMs 692514 Specdb::CMs 692515 Specdb::CMs 692516 Specdb::CMs 692517 Specdb::CMs 692518 Specdb::CMs 692519 Specdb::CMs 692520 Specdb::CMs 692521 Specdb::CMs 692522 Specdb::CMs 692523 Specdb::CMs 692524 Specdb::CMs 692525 Specdb::CMs 692526 Specdb::CMs 692527 Specdb::CMs 692528 Specdb::CMs 692529 Specdb::CMs 692530 Specdb::CMs 692531 Specdb::CMs 692532 Specdb::CMs 692533 HMDB40182 #<Reference:0x000055ce32214048> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic