2.0 2012-08-09 09:25:24 -0600 2015-06-03 17:21:45 -0600 ECMDB21549 M2MDB001944 L-Histidinal L-histidinal is a member of the chemical class known as Imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. L-histidinal is invovled in Biosynthesis of secondary metabolites, and Histidine metabolism. (KEGG) Histidinal Not Available C6H10N3O 140.1631 140.082386957 1-(1H-imidazol-5-yl)-3-oxopropan-2-aminium 1-(3H-imidazol-4-yl)-3-oxopropan-2-aminium [NH3+]C(CC1=CN=CN1)C=O InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1 VYOIELONWKIZJS-UHFFFAOYSA-O Cytoplasm logp -1.96 ALOGPS logs -0.30 ALOGPS solubility 8.81e+01 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 12.92 ChemAxon pka_strongest_basic 7.7 ChemAxon iupac 1-(1H-imidazol-5-yl)-3-oxopropan-2-aminium ChemAxon average_mass 140.1631 ChemAxon mono_mass 140.082386957 ChemAxon smiles [NH3+]C(CC1=CN=CN1)C=O ChemAxon formula C6H10N3O ChemAxon inchi InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1 ChemAxon inchikey VYOIELONWKIZJS-UHFFFAOYSA-O ChemAxon polar_surface_area 73.39 ChemAxon refractivity 48.43 ChemAxon polarizability 14.17 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon Specdb::NmrOneD 265248 Specdb::NmrOneD 265249 Specdb::NmrOneD 265250 Specdb::NmrOneD 265251 Specdb::NmrOneD 265252 Specdb::NmrOneD 265253 Specdb::NmrOneD 265254 Specdb::NmrOneD 265255 Specdb::NmrOneD 265256 Specdb::NmrOneD 265257 Specdb::NmrOneD 265258 Specdb::NmrOneD 265259 Specdb::NmrOneD 265260 Specdb::NmrOneD 265261 Specdb::NmrOneD 265262 Specdb::NmrOneD 265263 Specdb::NmrOneD 265264 Specdb::NmrOneD 265265 Specdb::NmrOneD 265266 Specdb::NmrOneD 265267 Specdb::MsMs 24602 Specdb::MsMs 24603 Specdb::MsMs 24604 Specdb::MsMs 31160 Specdb::MsMs 31161 Specdb::MsMs 31162 25244065 3824841 C01929 Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. 18331064 Histidinol dehydrogenase P06988 HISX_ECOLI hisD http://ecmdb.ca/proteins/P06988.xml L-Histidinal + Water + NAD <> L-Histidine + NADH + Hydrogen ion R01163 L-Histidinol + NAD <> L-Histidinal + NADH + Hydrogen ion R03012 L-Histidinal + Water + NAD <> L-Histidine + NADH + Hydrogen ion