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 Aliphatic heteropolycyclic compounds Acetals Alkaloids and derivatives Azacyclic compounds Azaspirodecane derivatives Azasteroids and derivatives Delta-5-steroids 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 Delta-5-steroid 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 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::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 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 HMDB29371 #<Reference:0x000055ce3181ef48> Root vegetables Unknown generic