1.0 2010-04-08 22:11:44 UTC 2015-07-20 23:16:04 UTC FDB015261 Calystegine B5 Alkaloid from the roots of Lycium chinense (Chinese boxthorn) Calystegine B5 C7H13NO4 175.1824 175.084457909 8-azabicyclo[3.2.1]octane-1,2,4,7-tetrol 8-azabicyclo[3.2.1]octane-1,2,4,7-tetrol 197565-91-6 OC1CC2NC1(O)C(O)CC2O InChI=1S/C7H13NO4/c9-4-2-6(11)7(12)5(10)1-3(4)8-7/h3-6,8-12H,1-2H2 DJTRTWALNSXKOG-UHFFFAOYSA-N belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Tropane alkaloids Organic compounds Alkaloids and derivatives Tropane alkaloids Aliphatic heteropolycyclic compounds Azacyclic compounds Cyclic alcohols and derivatives Dialkylamines Hemiaminals Hydrocarbon derivatives Organopnictogen compounds Piperidines Polyols Pyrrolidines Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Alkanolamine Amine Azacycle Cyclic alcohol Hemiaminal Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Polyol Pyrrolidine Secondary alcohol Secondary aliphatic amine Secondary amine Tropane alkaloid logp -1.88 ALOGPS logs 0.66 ALOGPS solubility 8.09e+02 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 11.58 ChemAxon pka_strongest_basic 8.49 ChemAxon iupac 8-azabicyclo[3.2.1]octane-1,2,4,7-tetrol ChemAxon average_mass 175.1824 ChemAxon mono_mass 175.084457909 ChemAxon smiles OC1CC2NC1(O)C(O)CC2O ChemAxon formula C7H13NO4 ChemAxon inchi InChI=1S/C7H13NO4/c9-4-2-6(11)7(12)5(10)1-3(4)8-7/h3-6,8-12H,1-2H2 ChemAxon inchikey DJTRTWALNSXKOG-UHFFFAOYSA-N ChemAxon polar_surface_area 92.95 ChemAxon refractivity 39.18 ChemAxon polarizability 16.39 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26489 Specdb::CMs 44847 Specdb::CMs 158371 Specdb::MsMs 62367 Specdb::MsMs 62368 Specdb::MsMs 62369 Specdb::MsMs 119070 Specdb::MsMs 119071 Specdb::MsMs 119072 Specdb::MsMs 2790821 Specdb::MsMs 2790822 Specdb::MsMs 2790823 Specdb::MsMs 2914382 Specdb::MsMs 2914383 Specdb::MsMs 2914384 Specdb::NmrOneD 136070 Specdb::NmrOneD 136071 Specdb::NmrOneD 136072 Specdb::NmrOneD 136073 Specdb::NmrOneD 136074 Specdb::NmrOneD 136075 Specdb::NmrOneD 136076 Specdb::NmrOneD 136077 Specdb::NmrOneD 136078 Specdb::NmrOneD 136079 Specdb::NmrOneD 136080 Specdb::NmrOneD 136081 Specdb::NmrOneD 136082 Specdb::NmrOneD 136083 Specdb::NmrOneD 136084 Specdb::NmrOneD 136085 Specdb::NmrOneD 136086 Specdb::NmrOneD 136087 Specdb::NmrOneD 136088 Specdb::NmrOneD 136089 HMDB36383 #<Reference:0x000055ce300ed248>