1.0 2016-09-30 23:08:23 UTC 2020-05-21 16:28:38 UTC BMDB0004181 BMDB04181 Methylimidazole acetaldehyde Methylimidazole acetaldehyde belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Methylimidazole acetaldehyde is possibly soluble (in water) and a very strong basic compound (based on its pKa). Methylimidazole acetaldehyde exists in all living organisms, ranging from bacteria to humans. Methylimidazole acetaldehyde participates in a number of enzymatic reactions, within cattle. In particular, Methylimidazole acetaldehyde can be biosynthesized from 1-methylhistamine; which is catalyzed by the enzyme amine oxidase [flavin-containing] a. In addition, Methylimidazole acetaldehyde can be converted into methylimidazoleacetic acid; which is catalyzed by the enzyme aldehyde dehydrogenase, dimeric nadp-preferring. In cattle, methylimidazole acetaldehyde is involved in the metabolic pathway called the histidine metabolism pathway. Methylimidazoleacetaldehyde 1-Methylimidazole-4-acetaldehyde 1-Methylimidazol-3-ylacetaldehyde N-Methylimidazole-3-acetaldehyde C6H8N2O 124.1405 124.063662888 2-(1-methyl-1H-imidazol-4-yl)acetaldehyde methylimidazole acetaldehyde 19639-03-3 CN1C=NC(CC=O)=C1 InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3 GCQHUBANENYTLB-UHFFFAOYSA-N belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Organic compounds Organoheterocyclic compounds Azoles Imidazoles N-substituted imidazoles Alpha-hydrogen aldehydes Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Aldehyde Alpha-hydrogen aldehyde Aromatic heteromonocyclic compound Azacycle Carbonyl group Heteroaromatic compound Hydrocarbon derivative N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Aromatic heteromonocyclic compounds alpha-CH2-containing aldehyde imidazolylacetaldehyde Solid logp -0.067 logp 0.02 ALOGPS logs -1.46 ALOGPS logp -0.057 ChemAxon pka_strongest_acidic 13.33 ChemAxon pka_strongest_basic 6.28 ChemAxon iupac 2-(1-methyl-1H-imidazol-4-yl)acetaldehyde ChemAxon average_mass 124.1405 ChemAxon mono_mass 124.063662888 ChemAxon smiles CN1C=NC(CC=O)=C1 ChemAxon formula C6H8N2O ChemAxon inchi InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3 ChemAxon inchikey GCQHUBANENYTLB-UHFFFAOYSA-N ChemAxon polar_surface_area 34.89 ChemAxon refractivity 33.92 ChemAxon polarizability 12.79 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Histidine Metabolism SMP0087219 Specdb::MsIr 2153 Specdb::MsIr 2154 Specdb::CMs 14403 Specdb::CMs 134702 Specdb::CMs 142436 Specdb::NmrOneD 41782 Specdb::NmrOneD 41783 Specdb::NmrOneD 41784 Specdb::NmrOneD 41785 Specdb::NmrOneD 41786 Specdb::NmrOneD 41787 Specdb::NmrOneD 41788 Specdb::NmrOneD 41789 Specdb::NmrOneD 41790 Specdb::NmrOneD 41791 Specdb::NmrOneD 41792 Specdb::NmrOneD 41793 Specdb::NmrOneD 41794 Specdb::NmrOneD 41795 Specdb::NmrOneD 41796 Specdb::NmrOneD 41797 Specdb::NmrOneD 41798 Specdb::NmrOneD 41799 Specdb::NmrOneD 41800 Specdb::NmrOneD 41801 Specdb::MsMs 297802 Specdb::MsMs 297803 Specdb::MsMs 297804 Specdb::MsMs 339418 Specdb::MsMs 339419 Specdb::MsMs 339420 Specdb::MsMs 2690873 Specdb::MsMs 2690874 Specdb::MsMs 2690875 Specdb::MsMs 2988599 Specdb::MsMs 2988600 Specdb::MsMs 2988601 FDB023327 167957 C05827 28104 193545 BMDBP00890 Amine oxidase [flavin-containing] A P21398 MAOA Enzyme