1.0 2010-04-08 22:10:27 UTC 2019-11-26 03:07:48 UTC FDB012963 Lycoperoside D Alkaloid from Lycopersicon esculentum (tomato). Lycoperoside D is found in garden tomato and garden tomato (variety). g-Tomatine gamma-Tomatine Lycoperoside D C39H65NO12 739.9329 739.450676549 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 81037-16-3 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C39H65NO12/c1-18-7-12-39(40-15-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(47)31(45)34(27(17-42)50-35)51-36-32(46)30(44)29(43)26(16-41)49-36/h18-36,40-47H,5-17H2,1-4H3 KNFKROLCBJOHLX-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 Azaspirodecane derivatives Azasteroids and derivatives Dialkylamines Disaccharides Diterpene glycosides Diterpenoids Hemiaminals Hydrocarbon derivatives O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Piperidines Polyols Primary alcohols Secondary alcohols Spirosolanes and derivatives Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Amine Azacycle Azaspirodecane Azasteroid Disaccharide Diterpene glycoside Diterpenoid Glycosyl compound Hemiaminal Hydrocarbon derivative O-glycosyl compound Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Piperidine Polyol Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine Spirosolane skeleton Steroidal alkaloid Steroidal saponin Terpene glycoside Tetrahydrofuran logp 1.61 ALOGPS logs -3.81 ALOGPS solubility 1.14e-01 g/l ALOGPS logp 1.47 ChemAxon pka_strongest_acidic 11.94 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 739.9329 ChemAxon mono_mass 739.450676549 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 ChemAxon formula C39H65NO12 ChemAxon inchi InChI=1S/C39H65NO12/c1-18-7-12-39(40-15-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(47)31(45)34(27(17-42)50-35)51-36-32(46)30(44)29(43)26(16-41)49-36/h18-36,40-47H,5-17H2,1-4H3 ChemAxon inchikey KNFKROLCBJOHLX-UHFFFAOYSA-N ChemAxon polar_surface_area 199.79 ChemAxon refractivity 185.92 ChemAxon polarizability 83.37 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 769008 Specdb::CMs 769009 Specdb::CMs 769010 Specdb::CMs 769011 Specdb::CMs 769012 Specdb::CMs 769013 Specdb::CMs 769014 Specdb::CMs 769015 Specdb::CMs 769016 Specdb::CMs 769017 Specdb::CMs 769018 Specdb::CMs 769019 Specdb::CMs 769020 Specdb::CMs 769021 Specdb::CMs 769022 Specdb::CMs 769023 Specdb::CMs 769024 Specdb::CMs 769025 Specdb::CMs 769026 Specdb::CMs 769027 Specdb::CMs 769028 Specdb::CMs 769029 Specdb::CMs 769030 Specdb::CMs 769031 Specdb::CMs 769032 Specdb::MsMs 45141 Specdb::MsMs 45142 Specdb::MsMs 45143 Specdb::MsMs 161241 Specdb::MsMs 161242 Specdb::MsMs 161243 Specdb::MsMs 2303877 Specdb::MsMs 2303878 Specdb::MsMs 2303879 Specdb::MsMs 2657953 Specdb::MsMs 2657954 Specdb::MsMs 2657955 HMDB34484 #<Reference:0x000055ce31e51870> Garden tomato Type 1 specific Solanum lycopersicum 4081 Garden tomato (var.) Type 1 specific Solanum lycopersicum var. lycopersicum 397755