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 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::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 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 HMDB29373 #<Reference:0x0000561273167890> Alcoholic beverages Unknown generic Potato Type 1 specific Solanum tuberosum 4113