1.0 2010-04-08 22:13:26 UTC 2019-11-26 03:15:30 UTC FDB017985 Calystegine B2 Alkaloid from Solanum tuberosum (potato), Solanum melongena (aubergine). Calystegine B2 is found in many foods, some of which are alcoholic beverages, fruits, swamp cabbage, and eggplant. Calystegin B2 Calystegine B2 Nortropanoline C7H13NO4 175.1824 175.084457909 8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol 8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol 127414-85-1 OC1C2CCC(O)(N2)C(O)C1O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2 FXFBVZOJVHCEDO-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 -1.81 ALOGPS logs 0.62 ALOGPS solubility 7.33e+02 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 12.13 ChemAxon pka_strongest_basic 8.57 ChemAxon iupac 8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol ChemAxon average_mass 175.1824 ChemAxon mono_mass 175.084457909 ChemAxon smiles OC1C2CCC(O)(N2)C(O)C1O ChemAxon formula C7H13NO4 ChemAxon inchi InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2 ChemAxon inchikey FXFBVZOJVHCEDO-UHFFFAOYSA-N ChemAxon polar_surface_area 92.95 ChemAxon refractivity 39.07 ChemAxon polarizability 16.32 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19077 Specdb::CMs 45932 Specdb::CMs 130989 Specdb::CMs 138723 Specdb::NmrOneD 27362 Specdb::NmrOneD 27363 Specdb::NmrOneD 27364 Specdb::NmrOneD 27365 Specdb::NmrOneD 27366 Specdb::NmrOneD 27367 Specdb::NmrOneD 27368 Specdb::NmrOneD 27369 Specdb::NmrOneD 27370 Specdb::NmrOneD 27371 Specdb::NmrOneD 27372 Specdb::NmrOneD 27373 Specdb::NmrOneD 27374 Specdb::NmrOneD 27375 Specdb::NmrOneD 27376 Specdb::NmrOneD 27377 Specdb::NmrOneD 27378 Specdb::NmrOneD 27379 Specdb::NmrOneD 27380 Specdb::NmrOneD 27381 Specdb::MsMs 7478 Specdb::MsMs 7479 Specdb::MsMs 7480 Specdb::MsMs 14150 Specdb::MsMs 14151 Specdb::MsMs 14152 Specdb::MsMs 2424235 Specdb::MsMs 2424236 Specdb::MsMs 2424237 Specdb::MsMs 2514424 Specdb::MsMs 2514425 Specdb::MsMs 2514426 HMDB38594 #<Reference:0x000055ce32abd4b0> Alcoholic beverages Unknown generic Eggplant Type 1 specific Solanum melongena 4111 Fruits Unknown generic Potato Type 1 specific Solanum tuberosum 4113 Swamp cabbage Type 1 specific Ipomoea aquatica 89636