2.0 2012-05-31 14:54:04 -0600 2015-06-03 17:20:24 -0600 ECMDB21003 M2MDB001423 Adenylylselenate Adenylylselenate is an intermediate in selenoamino acid metabolism. Adenylylselenate is produced from selenate via the enzyme sulfate adenylyltransferase [EC:2.7.7.4] and then converted to selenite via the enzyme adenylylsulfate reductase [EC:1.8.99.2]. Adenosine-5'-phosphoselenate Adenosine-5'-phosphoselenic acid Adenylylselenic acid C10H14N5O10PSe 474.18 474.964350033 [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid adenylylselenate NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1 XCADVMZZFPIERR-KQYNXXCUSA-N Solid Cytoplasm Periplasm logp -2.67 ALOGPS logs -2.30 ALOGPS solubility 2.40e+00 g/l ALOGPS logp -6.3 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic 3.94 ChemAxon iupac [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid ChemAxon average_mass 474.18 ChemAxon mono_mass 474.964350033 ChemAxon smiles NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 ChemAxon formula C10H14N5O10PSe ChemAxon inchi InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1 ChemAxon inchikey XCADVMZZFPIERR-KQYNXXCUSA-N ChemAxon polar_surface_area 229.44 ChemAxon refractivity 91.42 ChemAxon polarizability 35.23 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Selenoamino acid metabolism ec00450 Specdb::CMs 17289 Specdb::CMs 38716 Specdb::CMs 171887 Specdb::NmrOneD 41622 Specdb::NmrOneD 41623 Specdb::NmrOneD 41624 Specdb::NmrOneD 41625 Specdb::NmrOneD 41626 Specdb::NmrOneD 41627 Specdb::NmrOneD 41628 Specdb::NmrOneD 41629 Specdb::NmrOneD 41630 Specdb::NmrOneD 41631 Specdb::NmrOneD 41632 Specdb::NmrOneD 41633 Specdb::NmrOneD 41634 Specdb::NmrOneD 41635 Specdb::NmrOneD 41636 Specdb::NmrOneD 41637 Specdb::NmrOneD 41638 Specdb::NmrOneD 41639 Specdb::NmrOneD 41640 Specdb::NmrOneD 41641 Specdb::MsMs 28439 Specdb::MsMs 28440 Specdb::MsMs 28441 Specdb::MsMs 34997 Specdb::MsMs 34998 Specdb::MsMs 34999 Specdb::MsMs 2331782 Specdb::MsMs 2331783 Specdb::MsMs 2331784 Specdb::MsMs 2630357 Specdb::MsMs 2630358 Specdb::MsMs 2630359 HMDB04112 440758 389628 C05686 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 Adenylyl-sulfate kinase P0A6J1 CYSC_ECOLI cysC http://ecmdb.ca/proteins/P0A6J1.xml Sulfate adenylyltransferase subunit 2 P21156 CYSD_ECOLI cysD http://ecmdb.ca/proteins/P21156.xml Sulfate adenylyltransferase subunit 1 P23845 CYSN_ECOLI cysN http://ecmdb.ca/proteins/P23845.xml Adenosine triphosphate + Adenylylselenate <> ADP + 3'-Phosphoadenylylselenate R04928 Adenosine triphosphate + Selenate <> Pyrophosphate + Adenylylselenate R04929