2.0 2012-05-31 14:19:58 -0600 2015-06-03 17:19:00 -0600 ECMDB11118 M2MDB000808 Se-Adenosylselenomethionine Se-Adenosylselenomethionine is an intermediate in Selenoamino acid metabolism. Se-Adenosylselenomethionine is converted from Selenomethionine via the enzyme S-adenosylmethionine synthetase (EC 2.5.1.6). It is then C15H23N6O5Se 446.34 447.089514704 (3-amino-3-carboxypropyl)({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylselanium se-adenosylselenomethionine C[Se+](CCC(N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1 GGJFWMOVUFBSIN-YDBXVIPQSA-O Solid Cytoplasm Periplasm logp -1.93 ALOGPS logs -2.43 ALOGPS solubility 1.79e+00 g/l ALOGPS logp -5.1 ChemAxon pka_strongest_acidic 1.6 ChemAxon pka_strongest_basic 9.41 ChemAxon iupac (3-amino-3-carboxypropyl)({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylselanium ChemAxon average_mass 446.34 ChemAxon mono_mass 447.089514704 ChemAxon smiles C[Se+](CCC(N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N ChemAxon formula C15H23N6O5Se ChemAxon inchi InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1 ChemAxon inchikey GGJFWMOVUFBSIN-YDBXVIPQSA-O ChemAxon polar_surface_area 182.63 ChemAxon refractivity 103.59 ChemAxon polarizability 39.61 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 18904 Specdb::CMs 39551 Specdb::CMs 173202 Specdb::NmrOneD 11282 Specdb::NmrOneD 11283 Specdb::NmrOneD 11284 Specdb::NmrOneD 11285 Specdb::NmrOneD 11286 Specdb::NmrOneD 11287 Specdb::NmrOneD 11288 Specdb::NmrOneD 11289 Specdb::NmrOneD 11290 Specdb::NmrOneD 11291 Specdb::NmrOneD 11292 Specdb::NmrOneD 11293 Specdb::NmrOneD 11294 Specdb::NmrOneD 11295 Specdb::NmrOneD 11296 Specdb::NmrOneD 11297 Specdb::NmrOneD 11298 Specdb::NmrOneD 11299 Specdb::NmrOneD 11300 Specdb::NmrOneD 11301 Specdb::MsMs 307999 Specdb::MsMs 308000 Specdb::MsMs 308001 Specdb::MsMs 2940755 Specdb::MsMs 2940756 Specdb::MsMs 2940757 HMDB11118 24892761 C05691 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 S-adenosylmethionine synthase P0A817 METK_ECOLI metK http://ecmdb.ca/proteins/P0A817.xml Adenosine triphosphate + Selenomethionine + Water <> Phosphate + Pyrophosphate + Se-Adenosylselenomethionine R04771