1.0 2011-09-21 00:34:53 UTC 2019-11-26 03:21:10 UTC FDB023799 Indolylacryloylglycine Indolylacryloylglycine (IAG) is a compound that is derived, in the same way as many other indole compounds, from tryptophan or indole compounds in the diet as it is impossible for the body to make these basics. IAG is found in the urine but the source within the body is unclear. [HMDB] IAG Indole-3-acryloyl-glycine Indoleacrylic glycine Indolyl acryloylglycine N-(3-(1-Indol-3-yl)-1-oxo-2-propenyl)glycine C13H12N2O3 244.246 244.08479226 2-{[(2E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-en-1-ylidene]amino}acetic acid {[(2E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-en-1-ylidene]amino}acetic acid 3475-68-1 OC(=O)CNC(=O)\C=C\C1=CNC2=CC=CC=C12 InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+ DUIFVCFSAWHIOD-AATRIKPKSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indoles Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Substituted pyrroles Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Monocarboxylic acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Secondary carboxylic acid amide Substituted pyrrole Solid logp 1.75 ALOGPS logs -3.23 ALOGPS solubility 1.45e-01 g/l ALOGPS logp 1.8 ChemAxon pka_strongest_acidic 4.03 ChemAxon pka_strongest_basic 2.37 ChemAxon iupac 2-{[(2E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-en-1-ylidene]amino}acetic acid ChemAxon average_mass 244.246 ChemAxon mono_mass 244.08479226 ChemAxon smiles OC(=O)CNC(=O)\C=C\C1=CNC2=CC=CC=C12 ChemAxon formula C13H12N2O3 ChemAxon inchi InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+ ChemAxon inchikey DUIFVCFSAWHIOD-AATRIKPKSA-N ChemAxon polar_surface_area 85.68 ChemAxon refractivity 67.47 ChemAxon polarizability 25.58 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 297916 Specdb::MsMs 297917 Specdb::MsMs 297918 Specdb::MsMs 339562 Specdb::MsMs 339563 Specdb::MsMs 339564 Specdb::MsMs 2386478 Specdb::MsMs 2386479 Specdb::MsMs 2386480 Specdb::MsMs 2579109 Specdb::MsMs 2579110 Specdb::MsMs 2579111 Specdb::CMs 14453 Specdb::CMs 38929 Specdb::CMs 158189 HMDB06005 #<Reference:0x000055ce335be558> #<Reference:0x000055ce335be3a0> #<Reference:0x000055ce335be1e8> 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 Milk (Cow) Type 2 specific 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