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Human Metabolome Database Version 3.5

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Showing metabocard for 5-Hydroxy-N-formylkynurenine (HMDB04086)

Record Information
Version 3.5
Creation Date 2006-08-13 04:34:42 -0600
Update Date 2013-02-08 17:13:00 -0700
HMDB ID HMDB04086
Secondary Accession Numbers None
Metabolite Identification
Common Name 5-Hydroxy-N-formylkynurenine
Description 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].
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C11H12N2O5
    Average Molecular Weight 252.2234
    Monoisotopic Molecular Weight 252.074621504
    IUPAC Name 2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid
    Traditional IUPAC Name 2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid
    CAS Registry Number Not Available
    SMILES NC(CC(=O)C1=C(NC=O)C=CC(O)=C1)C(O)=O
    InChI Identifier 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)
    InChI Key LSTOUSIIVKMJBU-UHFFFAOYSA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Amino Acids, Peptides, and Analogues
    Class Amino Acids and Derivatives
    Sub Class Alpha Amino Acids and Derivatives
    Other Descriptors
    • Aromatic Homomonocyclic Compounds
    • modified amino acid(ChEBI)
    Substituents
    • Acetophenone
    • Aminobenzoate
    • Aminophenol Derivative
    • Benzoyl
    • Beta Aminoketone
    • Carboxylic Acid
    • Gamma Keto Acid
    • Ketone
    • Phenol
    • Phenol Derivative
    • Primary Aliphatic Amine (Alkylamine)
    • Secondary Carboxylic Acid Amide
    Direct Parent Alpha Amino Acids and Derivatives
    Ontology
    Status Expected and Not Quantified
    Origin
    • Endogenous
    Biofunction Not Available
    Application Not Available
    Cellular locations Not Available
    Physical Properties
    State Solid
    Experimental Properties
    Property Value Reference
    Melting Point Not Available Not Available
    Boiling Point Not Available Not Available
    Water Solubility Not Available Not Available
    LogP -2.532 Not Available
    Predicted Properties
    Property Value Source
    Water Solubility 2.08 g/L ALOGPS
    LogP -1.98 ALOGPS
    LogP -2.2 ChemAxon
    LogS -2.08 ALOGPS
    pKa (strongest acidic) 1.39 ChemAxon
    pKa (strongest basic) 9.27 ChemAxon
    Hydrogen Acceptor Count 6 ChemAxon
    Hydrogen Donor Count 4 ChemAxon
    Polar Surface Area 129.72 A2 ChemAxon
    Rotatable Bond Count 5 ChemAxon
    Refractivity 62.7 ChemAxon
    Polarizability 23.39 ChemAxon
    Formal Charge 0 ChemAxon
    Physiological Charge 0 ChemAxon
    Spectra
    Not Available
    Biological Properties
    Cellular Locations Not Available
    Biofluid Locations Not Available
    Tissue Location Not Available
    Pathways
    Name SMPDB Link KEGG Link
    Tryptophan Metabolism SMP00063 map00380 Link_out
    Normal Concentrations
    Not Available
    Abnormal Concentrations
    Not Available
    Associated Disorders and Diseases
    Disease References None
    Associated OMIM IDs None
    DrugBank ID Not Available
    Phenol Explorer Compound ID Not Available
    Phenol Explorer Metabolite ID Not Available
    FoodDB ID FDB023307
    KNApSAcK ID Not Available
    Chemspider ID 389615 Link_out
    KEGG Compound ID C05648 Link_out
    BioCyc ID Not Available
    BiGG ID 46195 Link_out
    Wikipedia Link Not Available
    NuGOwiki Link HMDB04086 Link_out
    Metagene Link HMDB04086 Link_out
    METLIN ID Not Available
    PubChem Compound 440744 Link_out
    PDB ID Not Available
    ChEBI ID 2065 Link_out
    References
    Synthesis Reference Not Available
    Material Safety Data Sheet (MSDS) Not Available
    General References Not Available
    Enzymes
    Name: Indoleamine 2,3-dioxygenase 1
    Reactions:
    • (1) D-tryptophan + O2 = N-formyl-D-kynurenine [RN:R07362]
    • (2) L-tryptophan + O2 = N-formyl-L-kynurenine [RN:R00678]
    Gene Name: IDO1
    Uniprot ID: P14902 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA
    Name: Probable arylformamidase
    Reactions:
    • N-formyl-L-kynurenine + H2O = formate + L-kynurenine [RN:R01959]
    Gene Name: AFMID
    Uniprot ID: Q63HM1 Link_out
    Protein Sequence: FASTA
    Gene Sequence: FASTA
    Name: Indoleamine 2,3-dioxygenase 2
    Reactions:
      Gene Name: IDO2
      Uniprot ID: Q6ZQW0 Link_out
      Protein Sequence: FASTA
      Gene Sequence: FASTA