1.0 2010-04-08 22:04:34 UTC 2019-11-26 02:54:48 UTC FDB000441 gamma2-Solamarine Alkaloid from Solanum juzepczukii (bitter potato). gamma2-Solamarine is found in root vegetables. g-Solamarine g2-Solamarine C39H63NO11 721.9176 721.440111863 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'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-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'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 11034-34-7 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3 KRQDMAXNTWLTDZ-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 2.07 ALOGPS logs -4.04 ALOGPS solubility 6.64e-02 g/l ALOGPS melting_point Mp 243-248° dec. logp 2.12 ChemAxon pka_strongest_acidic 11.95 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'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon average_mass 721.9176 ChemAxon mono_mass 721.440111863 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 ChemAxon formula C39H63NO11 ChemAxon inchi InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3 ChemAxon inchikey KRQDMAXNTWLTDZ-UHFFFAOYSA-N ChemAxon polar_surface_area 179.56 ChemAxon refractivity 185.23 ChemAxon polarizability 81.54 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 760524 Specdb::CMs 760525 Specdb::CMs 760526 Specdb::CMs 760527 Specdb::CMs 760528 Specdb::CMs 760529 Specdb::CMs 760530 Specdb::CMs 760531 Specdb::CMs 760532 Specdb::CMs 760533 Specdb::CMs 760534 Specdb::CMs 760535 Specdb::CMs 760536 Specdb::CMs 760537 Specdb::CMs 760538 Specdb::CMs 760539 Specdb::CMs 760540 Specdb::CMs 760541 Specdb::CMs 760542 Specdb::CMs 760543 Specdb::CMs 760544 Specdb::CMs 760545 Specdb::CMs 760546 Specdb::CMs 760547 Specdb::CMs 760548 Specdb::MsMs 51285 Specdb::MsMs 51286 Specdb::MsMs 51287 Specdb::MsMs 176484 Specdb::MsMs 176485 Specdb::MsMs 176486 Specdb::MsMs 2353237 Specdb::MsMs 2353238 Specdb::MsMs 2353239 Specdb::MsMs 2585827 Specdb::MsMs 2585828 Specdb::MsMs 2585829 HMDB29371 #<Reference:0x00005612727ed030> Root vegetables Unknown generic