1.0 2010-04-08 22:05:47 UTC 2025-11-18 22:52:13 UTC FDB003410 Calystegine C1 Alkaloid from Morus alba (white mulberry) and Lycium chinense (Chinese boxthorn). Calystegine C1 is found in many foods, some of which are tea, coffee and coffee products, fruits, and herbs and spices. Calystegine C1 C7H13NO5 191.1818 191.079372531 8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol 8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol 156705-04-3 OC1CC2(O)NC1C(O)C(O)C2O InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2 GGOJRYWHKVYFQK-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 -2.28 ALOGPS logs 0.64 ALOGPS solubility 8.37e+02 g/l ALOGPS logp -2.9 ChemAxon pka_strongest_acidic 12.07 ChemAxon pka_strongest_basic 7.92 ChemAxon iupac 8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol ChemAxon average_mass 191.1818 ChemAxon mono_mass 191.079372531 ChemAxon smiles OC1CC2(O)NC1C(O)C(O)C2O ChemAxon formula C7H13NO5 ChemAxon inchi InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2 ChemAxon inchikey GGOJRYWHKVYFQK-UHFFFAOYSA-N ChemAxon polar_surface_area 113.18 ChemAxon refractivity 39.86 ChemAxon polarizability 17.19 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 6 ChemAxon donor_count 6 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22020 Specdb::CMs 42443 Specdb::CMs 148806 Specdb::MsMs 10586 Specdb::MsMs 10587 Specdb::MsMs 10588 Specdb::MsMs 17258 Specdb::MsMs 17259 Specdb::MsMs 17260 Specdb::MsMs 3052880 Specdb::MsMs 3052881 Specdb::MsMs 3052882 Specdb::MsMs 3114125 Specdb::MsMs 3114126 Specdb::MsMs 3114127 Specdb::NmrOneD 18702 Specdb::NmrOneD 18703 Specdb::NmrOneD 18704 Specdb::NmrOneD 18705 Specdb::NmrOneD 18706 Specdb::NmrOneD 18707 Specdb::NmrOneD 18708 Specdb::NmrOneD 18709 Specdb::NmrOneD 18710 Specdb::NmrOneD 18711 Specdb::NmrOneD 18712 Specdb::NmrOneD 18713 Specdb::NmrOneD 18714 Specdb::NmrOneD 18715 Specdb::NmrOneD 18716 Specdb::NmrOneD 18717 Specdb::NmrOneD 18718 Specdb::NmrOneD 18719 Specdb::NmrOneD 18720 Specdb::NmrOneD 18721 HMDB0031346 Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Tea Type 1 specific Camellia sinensis 4442