1.0 2011-09-21 00:28:10 UTC 2015-07-21 06:57:38 UTC FDB023327 Methylimidazole acetaldehyde Methyimidazole acetaldehyde is a metabolite of histamine. The metabolites of ethanol and acetaldehyde can successfully compete with methylimidazole acetaldehyde, since the alcohol and histamine metabolic pathways in the body have two enzymes in common, aldehyde dehydrogenase and aldehyde oxidase. (PMID: 10344773) [HMDB] 1-Methylimidazole-4-acetaldehyde Methylimidazoleacetaldehyde 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. N-substituted imidazoles Organic compounds Organoheterocyclic compounds Azoles Imidazoles Aromatic heteromonocyclic compounds 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 alpha-CH2-containing aldehyde imidazolylacetaldehyde Solid logp 0.02 ALOGPS logs -1.46 ALOGPS solubility 4.27e+00 g/l 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 Histidine Metabolism SMP00044 map00340 Specdb::MsIr 2153 Specdb::MsIr 2154 Specdb::CMs 14403 Specdb::CMs 134702 Specdb::CMs 142436 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 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 HMDB04181 28104 #<Reference:0x000055ce31e817f0> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823