1.0 2010-04-08 22:14:39 UTC 2019-11-26 03:18:00 UTC FDB019893 Fagopyritol A2 Constituent of buckwheat (Fagopyrum esculentum). Fagopyritol A2 is found in cereals and cereal products. Fagopyritol A2 C18H32O16 504.4371 504.169034976 6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)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-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol OCC1OC(OCC2OC(OC3C(O)C(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2 MWNCPUNLDATDBW-UHFFFAOYSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Cyclitols and derivatives Cyclohexanols Disaccharides Hydrocarbon derivatives Oxacyclic compounds Oxanes Polyols Primary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Cyclic alcohol Cyclitol or derivatives Cyclohexanol Disaccharide Hydrocarbon derivative O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol a disaccharide a galactosyl inositol logp -2.43 ALOGPS logs -0.20 ALOGPS solubility 3.17e+02 g/l ALOGPS logp -7.3 ChemAxon pka_strongest_acidic 11.85 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol ChemAxon average_mass 504.4371 ChemAxon mono_mass 504.169034976 ChemAxon smiles OCC1OC(OCC2OC(OC3C(O)C(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C18H32O16 ChemAxon inchi InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2 ChemAxon inchikey MWNCPUNLDATDBW-UHFFFAOYSA-N ChemAxon polar_surface_area 279.68 ChemAxon refractivity 100.6 ChemAxon polarizability 46.43 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 16 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 317092 Specdb::MsMs 317093 Specdb::MsMs 317094 Specdb::MsMs 363493 Specdb::MsMs 363494 Specdb::MsMs 363495 Specdb::MsMs 2842044 Specdb::MsMs 2842045 Specdb::MsMs 2842046 Specdb::MsMs 2866368 Specdb::MsMs 2866369 Specdb::MsMs 2866370 Specdb::NmrOneD 38822 Specdb::NmrOneD 38823 Specdb::NmrOneD 38824 Specdb::NmrOneD 38825 Specdb::NmrOneD 38826 Specdb::NmrOneD 38827 Specdb::NmrOneD 38828 Specdb::NmrOneD 38829 Specdb::NmrOneD 38830 Specdb::NmrOneD 38831 Specdb::NmrOneD 38832 Specdb::NmrOneD 38833 Specdb::NmrOneD 38834 Specdb::NmrOneD 38835 Specdb::NmrOneD 38836 Specdb::NmrOneD 38837 Specdb::NmrOneD 38838 Specdb::NmrOneD 38839 Specdb::NmrOneD 38840 Specdb::NmrOneD 38841 Specdb::CMs 23001 Specdb::CMs 46702 Specdb::CMs 169890 Specdb::CMs 169893 Specdb::CMs 169895 Specdb::CMs 169897 Specdb::CMs 169899 Specdb::CMs 169901 Specdb::CMs 169903 Specdb::CMs 169905 Specdb::CMs 169907 Specdb::CMs 169909 Specdb::CMs 169911 Specdb::CMs 169913 Specdb::CMs 169915 Specdb::CMs 169917 Specdb::CMs 169920 Specdb::CMs 169922 Specdb::CMs 169924 Specdb::CMs 169926 Specdb::CMs 169929 Specdb::CMs 169931 Specdb::CMs 280662 HMDB40181 #<Reference:0x000055ce321ff008> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic