1.0 2016-09-30 22:42:30 UTC 2020-05-21 16:28:49 UTC BMDB0001200 BMDB01200 N'-Formylkynurenine N'-n'-formylkynurenine belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. N'-n'-formylkynurenine is possibly soluble (in water) and a very strong basic compound (based on its pKa). N'-n'-formylkynurenine exists in all eukaryotes, ranging from yeast to humans. N'-n'-formylkynurenine participates in a number of enzymatic reactions, within cattle. In particular, N'-n'-formylkynurenine can be biosynthesized from L-tryptophan; which is mediated by the enzyme tryptophan 2,3-dioxygenase. In addition, N'-n'-formylkynurenine can be converted into formylanthranilic acid and L-alanine; which is catalyzed by the enzyme kynureninase. In cattle, n'-n'-formylkynurenine is involved in the metabolic pathway called the tryptophan metabolism pathway. 3-(2-Formamidobenzoyl)alanine Formylkynurenine 3-(N-Formylanthraniloyl)-alanine alpha-Amino-2-(formylamino)-gamma-oxo-benzenebutanoate alpha-Amino-2-(formylamino)-gamma-oxo-benzenebutanoic acid N'-formyl-kynurenine N-Formyl-D-kynurenine N-Formyl-delta-kynurenine N-Formyl-L-kynurenine N'-formylkynurenine, (R)-isomer N'-formylkynurenine, (S)-isomer N-Formylkynurenine C11H12N2O4 236.224 236.079706882 2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid N-formylkynurenine 1022-31-7 NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17) BYHJHXPTQMMKCA-UHFFFAOYSA-N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones Alpha amino acids Amino acids Anilides Aryl alkyl ketones Benzoyl derivatives Beta-amino ketones Butyrophenones Carboxylic acids Gamma-keto acids and derivatives Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-arylamides Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Vinylogous amides Alkyl-phenylketone Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Anilide Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Beta-aminoketone Butyrophenone Carboxamide group Carboxylic acid Carboxylic acid derivative Gamma-keto acid Hydrocarbon derivative Keto acid Monocarboxylic acid or derivatives Monocyclic benzene moiety N-arylamide Organic nitrogen compound Organic oxide Organonitrogen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Vinylogous amide Aromatic homomonocyclic compounds non-proteinogenic alpha-amino acid non-proteinogenic amino acid derivative Solid logp -1.85 ALOGPS logs -2.35 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 1.65 ChemAxon pka_strongest_basic 8.96 ChemAxon iupac 2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid ChemAxon average_mass 236.224 ChemAxon mono_mass 236.079706882 ChemAxon smiles NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O ChemAxon formula C11H12N2O4 ChemAxon inchi InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17) ChemAxon inchikey BYHJHXPTQMMKCA-UHFFFAOYSA-N ChemAxon polar_surface_area 109.49 ChemAxon refractivity 60.72 ChemAxon polarizability 23.06 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 3 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 Tryptophan Metabolism SMP0087237 Specdb::CMs 2409 Specdb::CMs 37971 Specdb::CMs 157755 Specdb::MsMs 178086 Specdb::MsMs 178087 Specdb::MsMs 178088 Specdb::MsMs 180399 Specdb::MsMs 180400 Specdb::MsMs 180401 Specdb::MsMs 2807969 Specdb::MsMs 2807970 Specdb::MsMs 2807971 Specdb::MsMs 2897799 Specdb::MsMs 2897800 Specdb::MsMs 2897801 Specdb::NmrOneD 21462 Specdb::NmrOneD 21463 Specdb::NmrOneD 21464 Specdb::NmrOneD 21465 Specdb::NmrOneD 21466 Specdb::NmrOneD 21467 Specdb::NmrOneD 21468 Specdb::NmrOneD 21469 Specdb::NmrOneD 21470 Specdb::NmrOneD 21471 Specdb::NmrOneD 21472 Specdb::NmrOneD 21473 Specdb::NmrOneD 21474 Specdb::NmrOneD 21475 Specdb::NmrOneD 21476 Specdb::NmrOneD 21477 Specdb::NmrOneD 21478 Specdb::NmrOneD 21479 Specdb::NmrOneD 21480 Specdb::NmrOneD 21481 C02406 FDB022486 886 910 18377 1445551 N'-Formylkynurenine Jayson, G. G.; Scholes, G.; Weiss, J. Formation of formylkynurenine by the action of x-rays on tryptophan in aqueous solution. Biochemical Journal (1954), 57 386-90. BMDBP00012 Tryptophan 2,3-dioxygenase Q2KIQ5 TDO2 Enzyme BMDBP02928 Kynureninase F1MCH2 KYNU Enzyme BMDBP02929 Kynurenine formamidase E1BLL5 AFMID Enzyme