1.0 2011-09-21 00:27:49 UTC 2015-07-21 06:57:38 UTC FDB023307 5-Hydroxy-N-formylkynurenine 5-Hydroxy-N-formylkynurenine is an intermediate in tryptophan metabolism. 5-Hydroxy-N-formylkynurenine is converted from 5-Hydroxy-L-tryptophan via the enzyme, indoleamine 2,3-dioxygenase [EC:1.13.11.52]. [HMDB] C11H12N2O5 252.2234 252.074621504 2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid 5-hydroxy-N-formylkynurenine NC(CC(=O)C1=C(NC=O)C=CC(O)=C1)C(O)=O InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18) LSTOUSIIVKMJBU-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. Alkyl-phenylketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 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 1-hydroxy-2-unsubstituted benzenoid 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 Phenol Primary aliphatic amine Primary amine Secondary carboxylic acid amide Vinylogous amide non-proteinogenic alpha-amino acid Solid logp -1.98 ALOGPS logs -2.08 ALOGPS solubility 2.08e+00 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 1.39 ChemAxon pka_strongest_basic 9.27 ChemAxon iupac 2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid ChemAxon average_mass 252.2234 ChemAxon mono_mass 252.074621504 ChemAxon smiles NC(CC(=O)C1=C(NC=O)C=CC(O)=C1)C(O)=O ChemAxon formula C11H12N2O5 ChemAxon inchi InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18) ChemAxon inchikey LSTOUSIIVKMJBU-UHFFFAOYSA-N ChemAxon polar_surface_area 129.72 ChemAxon refractivity 62.7 ChemAxon polarizability 23.39 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Tryptophan Metabolism SMP00063 map00380 Specdb::CMs 17857 Specdb::CMs 38711 Specdb::CMs 152452 Specdb::NmrOneD 149780 Specdb::NmrOneD 149781 Specdb::NmrOneD 149782 Specdb::NmrOneD 149783 Specdb::NmrOneD 149784 Specdb::NmrOneD 149785 Specdb::NmrOneD 149786 Specdb::NmrOneD 149787 Specdb::NmrOneD 149788 Specdb::NmrOneD 149789 Specdb::NmrOneD 149790 Specdb::NmrOneD 149791 Specdb::NmrOneD 149792 Specdb::NmrOneD 149793 Specdb::NmrOneD 149794 Specdb::NmrOneD 149795 Specdb::NmrOneD 149796 Specdb::NmrOneD 149797 Specdb::NmrOneD 149798 Specdb::NmrOneD 149799 Specdb::MsMs 305551 Specdb::MsMs 305552 Specdb::MsMs 305553 Specdb::MsMs 348985 Specdb::MsMs 348986 Specdb::MsMs 348987 Specdb::MsMs 2833755 Specdb::MsMs 2833756 Specdb::MsMs 2833757 Specdb::MsMs 2871194 Specdb::MsMs 2871195 Specdb::MsMs 2871196 HMDB04086 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