1.0 2018-07-17 17:20:02 UTC 2020-04-22 15:51:37 UTC BMDB0062217 BMDB62217 Indolylacryloylglycine Indolylacryloylglycine, also known as IAG or indoleacrylic glycine, 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. Indolylacryloylglycine is possibly soluble (in water) and a moderately basic compound (based on its pKa). IAG Indole-3-acryloyl-glycine Indoleacrylic glycine Indolyl acryloylglycine N-(3-(1-indol-3-yl)-1-oxo-2-Propenyl)glycine Indolylacryloylglycine, (e)-isomer Indolyl-3-acryloylglycine 2-{[(2E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-en-1-ylidene]amino}acetate Indolylacryloylglycine 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 [H]\C(=C(\[H])C1=CNC2=CC=CC=C12)C(O)=NCC(O)=O 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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 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 Aromatic heteropolycyclic compounds logp 1.75 ALOGPS logs -3.23 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 [H]\C(=C(\[H])C1=CNC2=CC=CC=C12)C(O)=NCC(O)=O 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 number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 14453 Specdb::CMs 38929 Specdb::CMs 158189 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 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 FDB023799 4521424 5370648 145761 Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601