1.0 2010-04-08 22:04:33 UTC 2019-11-26 02:54:44 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 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:0x00007f941cbab3c0> Garden tomato Type 1 specific Solanum lycopersicum 4081