1.0 2010-04-08 22:04:34 UTC 2019-11-26 02:54:48 UTC FDB000443 Solacauline Alkaloid from potato subspecies Solanum acaule, Solanum punae and Solanum schreiteri (Solanaceae). Solacauline is found in alcoholic beverages and potato. Solacauline C43H69NO14 824.0063 823.471805921 2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3 WNUZFFNCQHQMDD-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Acetals Alkaloids and derivatives Azacyclic compounds Azasteroids and derivatives Delta-5-steroids Hydrocarbon derivatives Indolizidines N-alkylpyrrolidines O-glycosyl compounds Oligosaccharides Organopnictogen compounds Oxacyclic compounds Oxanes Piperidines Polyols Primary alcohols Secondary alcohols Solanidines and derivatives Trialkylamines Acetal Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Amine Azacycle Azasteroid Delta-5-steroid Glycosyl compound Hydrocarbon derivative Indolizidine N-alkylpyrrolidine O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Piperidine Polyol Primary alcohol Pyrrolidine Secondary alcohol Solanidane skeleton Steroidal alkaloid Steroidal saponin Tertiary aliphatic amine Tertiary amine logp 1.35 ALOGPS logs -3.38 ALOGPS solubility 3.43e-01 g/l ALOGPS melting_point Mp 260-265° logp -0.34 ChemAxon pka_strongest_acidic 12.12 ChemAxon pka_strongest_basic 11.7 ChemAxon iupac 2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 824.0063 ChemAxon mono_mass 823.471805921 ChemAxon smiles CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O ChemAxon formula C43H69NO14 ChemAxon inchi InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3 ChemAxon inchikey WNUZFFNCQHQMDD-UHFFFAOYSA-N ChemAxon polar_surface_area 220.46 ChemAxon refractivity 206.17 ChemAxon polarizability 92.63 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 791425 Specdb::CMs 791426 Specdb::CMs 791427 Specdb::CMs 791428 Specdb::CMs 791429 Specdb::CMs 791430 Specdb::CMs 791431 Specdb::CMs 791432 Specdb::MsMs 80337 Specdb::MsMs 80338 Specdb::MsMs 80339 Specdb::MsMs 141180 Specdb::MsMs 141181 Specdb::MsMs 141182 Specdb::MsMs 2394769 Specdb::MsMs 2394770 Specdb::MsMs 2394771 Specdb::MsMs 2540105 Specdb::MsMs 2540106 Specdb::MsMs 2540107 Specdb::NmrOneD 157850 Specdb::NmrOneD 157851 Specdb::NmrOneD 157852 Specdb::NmrOneD 157853 Specdb::NmrOneD 157854 Specdb::NmrOneD 157855 Specdb::NmrOneD 157856 Specdb::NmrOneD 157857 Specdb::NmrOneD 157858 Specdb::NmrOneD 157859 Specdb::NmrOneD 157860 Specdb::NmrOneD 157861 Specdb::NmrOneD 157862 Specdb::NmrOneD 157863 Specdb::NmrOneD 157864 Specdb::NmrOneD 157865 Specdb::NmrOneD 157866 Specdb::NmrOneD 157867 Specdb::NmrOneD 157868 Specdb::NmrOneD 157869 HMDB29373 #<Reference:0x000055ce324ebcf8> Alcoholic beverages Unknown generic Potato Type 1 specific Solanum tuberosum 4113