1.02010-04-08 22:10:59 UTC2019-11-26 03:09:18 UTCFDB013932Rotundine CAlkaloid from the rhizomes of Cyperus rotundus (nutgrass). Rotundine C is found in root vegetables.Rotundine CC15H23NO233.3492233.1779643634-{1,5,5-trimethyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl}butan-2-ol4-{1,5,5-trimethyl-6H,7H-cyclopenta[c]pyridin-6-yl}butan-2-olCC(O)CCC1CC2=C(C=CN=C2C)C1(C)CInChI=1S/C15H23NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,10,12,17H,5-6,9H2,1-4H3IMDXDPUTIISQIM-UHFFFAOYSA-Nlogp3.99logs-3.02solubility2.21e-01 g/llogp2.64pka_strongest_acidic17.61pka_strongest_basic6.6iupac4-{1,5,5-trimethyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl}butan-2-olaverage_mass233.3492mono_mass233.177964363smilesCC(O)CCC1CC2=C(C=CN=C2C)C1(C)CformulaC15H23NOinchiInChI=1S/C15H23NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,10,12,17H,5-6,9H2,1-4H3inchikeyIMDXDPUTIISQIM-UHFFFAOYSA-Npolar_surface_area33.12refractivity70.5polarizability28.32rotatable_bond_count3acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::CMs16155Specdb::CMs44269Specdb::CMs133454Specdb::CMs141188Specdb::MsMs11021Specdb::MsMs11022Specdb::MsMs11023Specdb::MsMs17693Specdb::MsMs17694Specdb::MsMs17695Specdb::MsMs2837658Specdb::MsMs2837659Specdb::MsMs2837660Specdb::MsMs2868780Specdb::MsMs2868781Specdb::MsMs2868782HMDB35232#<Reference:0x00005556759cc3d8>Root vegetablesUnknowngeneric