1.0 2010-04-08 22:11:01 UTC 2019-11-26 03:09:23 UTC FDB013993 Fagopyritol B3 Constituent of buckwheat (Fagopyrum esculentum). Fagopyritol B3 is found in cereals and cereal products. Fagopyritol B3 C24H42O21 666.5777 666.221858406 (1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-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 (1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-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 208708-11-6 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O 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/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1 XCUQINBMYSWRHJ-DLRKVQIZSA-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 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 (1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-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 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O 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/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1 ChemAxon inchikey XCUQINBMYSWRHJ-DLRKVQIZSA-N ChemAxon polar_surface_area 358.83 ChemAxon refractivity 133.01 ChemAxon polarizability 60.75 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 21 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 107058 Specdb::MsMs 107059 Specdb::MsMs 107060 Specdb::MsMs 173937 Specdb::MsMs 173938 Specdb::MsMs 173939 Specdb::MsMs 2665294 Specdb::MsMs 2665295 Specdb::MsMs 2665296 Specdb::MsMs 3016947 Specdb::MsMs 3016948 Specdb::MsMs 3016949 Specdb::NmrOneD 130958 Specdb::NmrOneD 130959 Specdb::NmrOneD 130960 Specdb::NmrOneD 130961 Specdb::NmrOneD 130962 Specdb::NmrOneD 130963 Specdb::NmrOneD 130964 Specdb::NmrOneD 130965 Specdb::NmrOneD 130966 Specdb::NmrOneD 130967 Specdb::NmrOneD 130968 Specdb::NmrOneD 130969 Specdb::NmrOneD 130970 Specdb::NmrOneD 130971 Specdb::NmrOneD 130972 Specdb::NmrOneD 130973 Specdb::NmrOneD 130974 Specdb::NmrOneD 130975 Specdb::NmrOneD 130976 Specdb::NmrOneD 130977 Specdb::CMs 15436 Specdb::CMs 688371 Specdb::CMs 688372 Specdb::CMs 688373 Specdb::CMs 688374 Specdb::CMs 688375 Specdb::CMs 688376 Specdb::CMs 688377 Specdb::CMs 688378 Specdb::CMs 688379 Specdb::CMs 688380 Specdb::CMs 688381 Specdb::CMs 688382 Specdb::CMs 688383 Specdb::CMs 688384 Specdb::CMs 688385 Specdb::CMs 688386 Specdb::CMs 688387 Specdb::CMs 688388 Specdb::CMs 688389 Specdb::CMs 688390 Specdb::CMs 688391 Specdb::CMs 688392 Specdb::CMs 688393 Specdb::CMs 688394 HMDB35323 #<Reference:0x000055ce320b4ce8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic