2.0 2015-06-04 15:12:11 -0600 2015-08-05 16:22:04 -0600 ECMDB23740 M2MDB004138 2-Aminobut-2-enoate Conjugate base of 2-aminobut-2-enoic acid (2Z)-2-Aminobut-2-enoate (2Z)-2-Aminobut-2-enoic acid (Z)-2-Aminobutenoate (Z)-2-Aminobutenoic acid (Z)-Dehydrobutyrine (Z)2,3-Didehydrobutyrine 2-Aminobut-2-enoic acid 2-Ammoniobut-2-enoate 2-Ammoniobut-2-enoic acid a,b-Dehydroaminobutyrate a,b-Dehydroaminobutyric acid alpha,beta-Dehydroaminobutyrate alpha,beta-Dehydroaminobutyric acid Anhydrothreonine α,β-dehydroaminobutyrate α,β-dehydroaminobutyric acid C4H7NO2 101.1039 101.047678473 (2Z)-2-aminobut-2-enoic acid Z-dehydrobutyrine 71018-10-5 C\C=C(/N)C(O)=O InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- PAWSVPVNIXFKOS-IHWYPQMZSA-N logp 0.26 ALOGPS logs 0.27 ALOGPS solubility 1.88e+02 g/l ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 2.88 ChemAxon pka_strongest_basic 8.46 ChemAxon iupac (2Z)-2-aminobut-2-enoic acid ChemAxon average_mass 101.1039 ChemAxon mono_mass 101.047678473 ChemAxon smiles C\C=C(/N)C(O)=O ChemAxon formula C4H7NO2 ChemAxon inchi InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- ChemAxon inchikey PAWSVPVNIXFKOS-IHWYPQMZSA-N ChemAxon polar_surface_area 63.32 ChemAxon refractivity 26.59 ChemAxon polarizability 9.75 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Glycine, serine and threonine metabolism ec00260 Valine, leucine and isoleucine biosynthesis ec00290 Metabolic pathways eco01100 Specdb::CMs 1085730 Specdb::NmrOneD 342808 Specdb::NmrOneD 342809 Specdb::NmrOneD 342810 Specdb::NmrOneD 342811 Specdb::NmrOneD 342812 Specdb::NmrOneD 342813 Specdb::NmrOneD 342814 Specdb::NmrOneD 342815 Specdb::NmrOneD 342816 Specdb::NmrOneD 342817 Specdb::NmrOneD 342818 Specdb::NmrOneD 342819 Specdb::NmrOneD 342820 Specdb::NmrOneD 342821 Specdb::NmrOneD 342822 Specdb::NmrOneD 342823 Specdb::NmrOneD 342824 Specdb::NmrOneD 342825 Specdb::NmrOneD 342826 Specdb::NmrOneD 342827 Specdb::MsMs 27164 Specdb::MsMs 27165 Specdb::MsMs 27166 Specdb::MsMs 33722 Specdb::MsMs 33723 Specdb::MsMs 33724 C17234 Threonine dehydratase biosynthetic P04968 THD1_ECOLI ilvA http://ecmdb.ca/proteins/P04968.xml Threonine dehydratase catabolic P0AGF6 THD2_ECOLI tdcB http://ecmdb.ca/proteins/P0AGF6.xml L-Threonine + 2-Aminobut-2-enoate + 2-Iminobutanoate + Water <> 2-Ketobutyric acid + Ammonia R00996