1.0 2010-04-08 22:11:01 UTC 2019-11-26 03:09:23 UTC FDB013992 Fagopyritol B2 Constituent of sugar beet (Beta vulgaris) and buckwheat (Fagopyrum esculentum). Fagopyritol B2 is found in cereals and cereal products and root vegetables. Fagopyritol B2 O-&alpha;-D-galactopyranosyl-(1->6)-O-&alpha;-D-galactopyranosyl-(1->2)-1D-chiro-inositol C18H32O16 504.4371 504.169034976 (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-(hydroxymethyl)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-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 116261-02-0 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@H](O)[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/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/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-/m1/s1 MWNCPUNLDATDBW-AKBNUTDMSA-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 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 (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-(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 OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@H](O)[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 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/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-/m1/s1 ChemAxon inchikey MWNCPUNLDATDBW-AKBNUTDMSA-N ChemAxon polar_surface_area 279.68 ChemAxon refractivity 100.6 ChemAxon polarizability 46.01 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 16 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 130938 Specdb::NmrOneD 130939 Specdb::NmrOneD 130940 Specdb::NmrOneD 130941 Specdb::NmrOneD 130942 Specdb::NmrOneD 130943 Specdb::NmrOneD 130944 Specdb::NmrOneD 130945 Specdb::NmrOneD 130946 Specdb::NmrOneD 130947 Specdb::NmrOneD 130948 Specdb::NmrOneD 130949 Specdb::NmrOneD 130950 Specdb::NmrOneD 130951 Specdb::NmrOneD 130952 Specdb::NmrOneD 130953 Specdb::NmrOneD 130954 Specdb::NmrOneD 130955 Specdb::NmrOneD 130956 Specdb::NmrOneD 130957 Specdb::CMs 19817 Specdb::CMs 44327 Specdb::CMs 169504 Specdb::CMs 169506 Specdb::CMs 169508 Specdb::CMs 169511 Specdb::CMs 169513 Specdb::CMs 169515 Specdb::CMs 169517 Specdb::CMs 169519 Specdb::CMs 169521 Specdb::CMs 169524 Specdb::CMs 169526 Specdb::CMs 169528 Specdb::CMs 169530 Specdb::CMs 169532 Specdb::CMs 169534 Specdb::CMs 169536 Specdb::CMs 169538 Specdb::CMs 169540 Specdb::CMs 169542 Specdb::CMs 169545 Specdb::CMs 169547 Specdb::CMs 169549 Specdb::CMs 169551 Specdb::MsMs 89286 Specdb::MsMs 89287 Specdb::MsMs 89288 Specdb::MsMs 152187 Specdb::MsMs 152188 Specdb::MsMs 152189 Specdb::MsMs 2413411 Specdb::MsMs 2413412 Specdb::MsMs 2413413 Specdb::MsMs 2552303 Specdb::MsMs 2552304 Specdb::MsMs 2552305 HMDB35322 #<Reference:0x000055ce32adb938> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Root vegetables Unknown generic