1.0 2010-04-08 22:13:07 UTC 2025-11-19 01:54:42 UTC FDB017473 4-O-alpha-D-Galactopyranosylcalystegine B2 Alkaloid from the fruit of Morus alba (white mulberry). 4-O-alpha-D-Galactopyranosylcalystegine B2 is found in fruits. 4-O-a-D-Galactopyranosylcalystegine B2 C13H23NO9 337.323 337.137281339 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol OCC1OC(OC2C3CCC(O)(N3)C(O)C2O)C(O)C(O)C1O InChI=1S/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2 IWKGAFMTKIYREN-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 heteropolycyclic compounds Acetals Azacyclic compounds Cyclic alcohols and derivatives Dialkylamines Hemiaminals Hexoses Hydrocarbon derivatives Organopnictogen compounds Oxacyclic compounds Oxanes Piperidines Polyols Primary alcohols Pyrrolidines Secondary alcohols Tropane alkaloids Acetal Alcohol Aliphatic heteropolycyclic compound Alkanolamine Amine Azacycle Cyclic alcohol Hemiaminal Hexose monosaccharide Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Piperidine Polyol Primary alcohol Pyrrolidine Secondary alcohol Secondary aliphatic amine Secondary amine Tropane alkaloid logp -2.50 ALOGPS logs 0.12 ALOGPS solubility 4.45e+02 g/l ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 11.88 ChemAxon pka_strongest_basic 8.5 ChemAxon iupac 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol ChemAxon average_mass 337.323 ChemAxon mono_mass 337.137281339 ChemAxon smiles OCC1OC(OC2C3CCC(O)(N3)C(O)C2O)C(O)C(O)C1O ChemAxon formula C13H23NO9 ChemAxon inchi InChI=1S/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2 ChemAxon inchikey IWKGAFMTKIYREN-UHFFFAOYSA-N ChemAxon polar_surface_area 172.1 ChemAxon refractivity 71.48 ChemAxon polarizability 32.33 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 8 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13370 Specdb::CMs 45735 Specdb::CMs 147900 Specdb::CMs 147902 Specdb::CMs 147904 Specdb::CMs 147906 Specdb::CMs 172454 Specdb::CMs 279654 Specdb::MsMs 7718 Specdb::MsMs 7719 Specdb::MsMs 7720 Specdb::MsMs 14390 Specdb::MsMs 14391 Specdb::MsMs 14392 Specdb::MsMs 2415676 Specdb::MsMs 2415677 Specdb::MsMs 2415678 Specdb::MsMs 2546091 Specdb::MsMs 2546092 Specdb::MsMs 2546093 Specdb::NmrOneD 25242 Specdb::NmrOneD 25243 Specdb::NmrOneD 25244 Specdb::NmrOneD 25245 Specdb::NmrOneD 25246 Specdb::NmrOneD 25247 Specdb::NmrOneD 25248 Specdb::NmrOneD 25249 Specdb::NmrOneD 25250 Specdb::NmrOneD 25251 Specdb::NmrOneD 25252 Specdb::NmrOneD 25253 Specdb::NmrOneD 25254 Specdb::NmrOneD 25255 Specdb::NmrOneD 25256 Specdb::NmrOneD 25257 Specdb::NmrOneD 25258 Specdb::NmrOneD 25259 Specdb::NmrOneD 25260 Specdb::NmrOneD 25261 HMDB38228 #<Reference:0x000055ce323a46b0> Fruits Unknown generic