1.0 2010-04-08 22:11:44 UTC 2015-07-20 23:16:04 UTC FDB015262 Calystegine A7 Alkaloid from the roots of Lycium chinense (Chinese boxthorn) Calystegine A7 C7H13NO3 159.183 159.089543287 8-azabicyclo[3.2.1]octane-1,2,4-triol 8-azabicyclo[3.2.1]octane-1,2,4-triol 197565-90-5 OC1CC(O)C2(O)CCC1N2 InChI=1S/C7H13NO3/c9-5-3-6(10)7(11)2-1-4(5)8-7/h4-6,8-11H,1-3H2 FSMRMYVITPBGGD-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 -1.42 ALOGPS logs 0.65 ALOGPS solubility 7.05e+02 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 12.45 ChemAxon pka_strongest_basic 9.17 ChemAxon iupac 8-azabicyclo[3.2.1]octane-1,2,4-triol ChemAxon average_mass 159.183 ChemAxon mono_mass 159.089543287 ChemAxon smiles OC1CC(O)C2(O)CCC1N2 ChemAxon formula C7H13NO3 ChemAxon inchi InChI=1S/C7H13NO3/c9-5-3-6(10)7(11)2-1-4(5)8-7/h4-6,8-11H,1-3H2 ChemAxon inchikey FSMRMYVITPBGGD-UHFFFAOYSA-N ChemAxon polar_surface_area 72.72 ChemAxon refractivity 37.97 ChemAxon polarizability 15.51 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22385 Specdb::CMs 44848 Specdb::CMs 163254 Specdb::MsMs 12677 Specdb::MsMs 12678 Specdb::MsMs 12679 Specdb::MsMs 19349 Specdb::MsMs 19350 Specdb::MsMs 19351 Specdb::MsMs 2770673 Specdb::MsMs 2770674 Specdb::MsMs 2770675 Specdb::MsMs 2907570 Specdb::MsMs 2907571 Specdb::MsMs 2907572 Specdb::NmrOneD 136090 Specdb::NmrOneD 136091 Specdb::NmrOneD 136092 Specdb::NmrOneD 136093 Specdb::NmrOneD 136094 Specdb::NmrOneD 136095 Specdb::NmrOneD 136096 Specdb::NmrOneD 136097 Specdb::NmrOneD 136098 Specdb::NmrOneD 136099 Specdb::NmrOneD 136100 Specdb::NmrOneD 136101 Specdb::NmrOneD 136102 Specdb::NmrOneD 136103 Specdb::NmrOneD 136104 Specdb::NmrOneD 136105 Specdb::NmrOneD 136106 Specdb::NmrOneD 136107 Specdb::NmrOneD 136108 Specdb::NmrOneD 136109 HMDB36384 #<Reference:0x000055ce320f91b8>