1.0 2010-04-08 22:04:33 UTC 2025-11-18 22:17:45 UTC FDB000404 beta1-Tomatidine Present in tomatoes. beta1-Tomatidine is found in garden tomato. b1-Tomatine C45H75NO17 902.0735 901.503499979 2-[(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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 17406-46-1 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3 DMUPZSDWJVULSC-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 Diterpene glycosides Diterpenoids Hemiaminals Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides 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 Diterpene glycoside Diterpenoid Glycosyl compound Hemiaminal Hydrocarbon derivative O-glycosyl compound Oligosaccharide 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 0.38 ALOGPS logs -3.21 ALOGPS solubility 5.53e-01 g/l ALOGPS melting_point Mp 240-260° dec. logp -0.3 ChemAxon pka_strongest_acidic 11.87 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac 2-[(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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 902.0735 ChemAxon mono_mass 901.503499979 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 ChemAxon formula C45H75NO17 ChemAxon inchi InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3 ChemAxon inchikey DMUPZSDWJVULSC-UHFFFAOYSA-N ChemAxon polar_surface_area 278.94 ChemAxon refractivity 218.34 ChemAxon polarizability 98.36 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 108758 Specdb::NmrOneD 108759 Specdb::NmrOneD 108760 Specdb::NmrOneD 108761 Specdb::NmrOneD 108762 Specdb::NmrOneD 108763 Specdb::NmrOneD 108764 Specdb::NmrOneD 108765 Specdb::NmrOneD 108766 Specdb::NmrOneD 108767 Specdb::NmrOneD 108768 Specdb::NmrOneD 108769 Specdb::NmrOneD 108770 Specdb::NmrOneD 108771 Specdb::NmrOneD 108772 Specdb::NmrOneD 108773 Specdb::NmrOneD 108774 Specdb::NmrOneD 108775 Specdb::NmrOneD 108776 Specdb::NmrOneD 108777 Specdb::MsMs 91908 Specdb::MsMs 91909 Specdb::MsMs 91910 Specdb::MsMs 155403 Specdb::MsMs 155404 Specdb::MsMs 155405 Specdb::MsMs 2417926 Specdb::MsMs 2417927 Specdb::MsMs 2417928 Specdb::MsMs 2548261 Specdb::MsMs 2548262 Specdb::MsMs 2548263 HMDB29343 #<Reference:0x000055ce31d739d0> Garden tomato Type 1 specific Solanum lycopersicum 4081