Human Metabolome Database Version 3.5

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 | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
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
DrugBank Metabolite 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:
Oxitriptan + Oxygen unknown 5-Hydroxy-N-formylkynurenine details
Gene Name: IDO1
Uniprot ID: P14902 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Kynurenine formamidase
Reactions:
5-Hydroxy-N-formylkynurenine + Water unknown 5-Hydroxykynurenine + Formic acid details
Gene Name: AFMID
Uniprot ID: Q63HM1 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Indoleamine 2,3-dioxygenase 2
Reactions:
Oxitriptan + Oxygen unknown 5-Hydroxy-N-formylkynurenine details
Gene Name: IDO2
Uniprot ID: Q6ZQW0 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA