2.0 2015-07-13 12:31:44 -0600 2015-07-23 12:07:41 -0600 ECMDB23991 M2MDB006112 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde (2E,4Z)-4-(L-Alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoate (2E,4Z)-4-(L-Alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoic acid 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconic acid 6-semialdehyde C9H11NO6 229.188 229.058637078 (2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid (2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid N[C@@H](C\C(=C\C=O)\C=C(\O)C(O)=O)C(O)=O InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1 FNEGJFDTWWXQES-QTWONPPNSA-N logp -2.70 ALOGPS logs -2.46 ALOGPS solubility 7.86e-01 g/l ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 1.75 ChemAxon pka_strongest_basic 9.26 ChemAxon iupac (2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid ChemAxon average_mass 229.188 ChemAxon mono_mass 229.058637078 ChemAxon smiles N[C@@H](C\C(=C\C=O)\C=C(\O)C(O)=O)C(O)=O ChemAxon formula C9H11NO6 ChemAxon inchi InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1 ChemAxon inchikey FNEGJFDTWWXQES-QTWONPPNSA-N ChemAxon polar_surface_area 137.92 ChemAxon refractivity 54.27 ChemAxon polarizability 20.26 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Tyrosine metabolism ec00350 Specdb::CMs 1084799 Specdb::NmrOneD 296095 Specdb::NmrOneD 296096 Specdb::NmrOneD 296097 Specdb::NmrOneD 296098 Specdb::NmrOneD 296099 Specdb::NmrOneD 296100 Specdb::NmrOneD 296101 Specdb::NmrOneD 296102 Specdb::NmrOneD 296103 Specdb::NmrOneD 296104 Specdb::NmrOneD 296105 Specdb::NmrOneD 296106 Specdb::NmrOneD 296107 Specdb::NmrOneD 296108 Specdb::NmrOneD 296109 Specdb::NmrOneD 296110 Specdb::NmrOneD 296111 Specdb::NmrOneD 296112 Specdb::NmrOneD 296113 Specdb::NmrOneD 296114 Specdb::MsMs 27479 Specdb::MsMs 27480 Specdb::MsMs 27481 Specdb::MsMs 34037 Specdb::MsMs 34038 Specdb::MsMs 34039 C04796 3,4-Dihydroxy-L-phenylalanine + Oxygen <> 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde R02075