2.0 2012-10-10 12:17:20 -0600 2015-08-05 16:22:04 -0600 ECMDB23117 M2MDB003507 L-methionine (S)-S-oxide The (S)-oxido diastereomer of L-methionine S-oxide C5H11NO3S 165.211 165.045963913 (2S)-2-azaniumyl-4-[(S)-methanesulfinyl]butanoate L-methionine (S)-S-oxide 62697-73-8 [H]C([H])([H])[S@](=O)C([H])([H])C([H])([H])[C@@]([H])(C([O-])=O)[N+]([H])([H])[H] InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 QEFRNWWLZKMPFJ-MFXDVPHUSA-N Solid Cytoplasm (Predicted from LogP) logp -2.40 ALOGPS logs -0.49 ALOGPS solubility 5.40e+01 g/l ALOGPS melting_point 232 - 234 C logp -4.6 ChemAxon pka_strongest_acidic 1.74 ChemAxon pka_strongest_basic 9.11 ChemAxon iupac (2S)-2-azaniumyl-4-[(S)-methanesulfinyl]butanoate ChemAxon average_mass 165.211 ChemAxon mono_mass 165.045963913 ChemAxon smiles [H]C([H])([H])[S@](=O)C([H])([H])C([H])([H])[C@@]([H])(C([O-])=O)[N+]([H])([H])[H] ChemAxon formula C5H11NO3S ChemAxon inchi InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 ChemAxon inchikey QEFRNWWLZKMPFJ-MFXDVPHUSA-N ChemAxon polar_surface_area 84.84 ChemAxon refractivity 61.47 ChemAxon polarizability 16.12 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1086066 Specdb::NmrOneD 293335 Specdb::NmrOneD 293336 Specdb::NmrOneD 293337 Specdb::NmrOneD 293338 Specdb::NmrOneD 293339 Specdb::NmrOneD 293340 Specdb::NmrOneD 293341 Specdb::NmrOneD 293342 Specdb::NmrOneD 293343 Specdb::NmrOneD 293344 Specdb::NmrOneD 293345 Specdb::NmrOneD 293346 Specdb::NmrOneD 293347 Specdb::NmrOneD 293348 Specdb::NmrOneD 293349 Specdb::NmrOneD 293350 Specdb::NmrOneD 293351 Specdb::NmrOneD 293352 Specdb::NmrOneD 293353 Specdb::NmrOneD 293354 Specdb::MsMs 27149 Specdb::MsMs 27150 Specdb::MsMs 27151 Specdb::MsMs 33707 Specdb::MsMs 33708 Specdb::MsMs 33709 HMDB02005 847 C15999 49033 L-METHIONINE_SULFOXIDE MHO FDB022789 Peptide methionine sulfoxide reductase msrA P0A744 MSRA_ECOLI msrA http://ecmdb.ca/proteins/P0A744.xml L-Methionine + thioredoxin disulfide + Water > L-methionine (S)-S-oxide + thioredoxin Peptide-L-methionine + Thioredoxin disulfide + Water + L-Methionine <> Peptide-L-methionine (S)-S-oxide + Thioredoxin + L-methionine (S)-S-oxide R04120 Peptide-L-methionine + Thioredoxin disulfide + Water + L-Methionine <> Peptide-L-methionine (S)-S-oxide + Thioredoxin + L-methionine (S)-S-oxide Peptide-L-methionine + Thioredoxin disulfide + Water + L-Methionine <> Peptide-L-methionine (S)-S-oxide + Thioredoxin + L-methionine (S)-S-oxide