ContaminantDB: N'-Formylkynurenine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:30:15 UTC

Update Date

2016-11-09 01:21:15 UTC

Accession Number

CHEM035117

Identification

Common Name

N'-Formylkynurenine

Class

Small Molecule

Description

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.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Formamidobenzoyl)alanine	ChEBI
Formylkynurenine	ChEBI
3-(N-Formylanthraniloyl)-alanine	HMDB
alpha-Amino-2-(formylamino)-gamma-oxo-benzenebutanoate	HMDB
alpha-Amino-2-(formylamino)-gamma-oxo-benzenebutanoic acid	HMDB
N'-formyl-kynurenine	HMDB
N-Formyl-D-kynurenine	HMDB
N-Formyl-delta-kynurenine	HMDB
N-Formyl-L-kynurenine	HMDB
N'-formylkynurenine, (R)-isomer	HMDB
N'-formylkynurenine, (S)-isomer	HMDB
N-Formylkynurenine	HMDB

Chemical Formula

C₁₁H₁₂N₂O₄

Average Molecular Mass

236.224 g/mol

Monoisotopic Mass

236.080 g/mol

CAS Registry Number

1022-31-7

IUPAC Name

2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

Traditional Name

N-formylkynurenine

SMILES

NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O

InChI Identifier

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)

InChI Key

BYHJHXPTQMMKCA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Alpha-amino acid
Alpha-amino acid or derivatives
Anilide
Benzoyl
Aryl alkyl ketone
N-arylamide
Gamma-keto acid
Monocyclic benzene moiety
Beta-aminoketone
Benzenoid
Keto acid
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary aliphatic amine
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic amino acid derivative (CHEBI:18377 )
non-proteinogenic alpha-amino acid (CHEBI:18377 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.65	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.72 m³·mol⁻¹	ChemAxon
Polarizability	23.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-6910000000-4e6cdf4c6c61e2d98da1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-4920000000-af1cb05a967f8d904ba2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052o-0890000000-339c7859f1a6861150c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006w-2910000000-0f48ac25f1cb57097997	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-3900000000-4a9b4b58e68782a6f097	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-6290000000-33116552bdd41736319c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9450000000-a23cde743537668eb731	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9200000000-a4ce591059cb5d3f790c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0950000000-49699bc381d5dd6e3df1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022d-0900000000-d42ed7b74bd169fc7cd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-6900000000-62029190bf6bbbd9f219	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-010c-0950000000-bf3ca7fe3436c6275730	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-5900000000-075fa36ebbd83bfc9d41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-f99fb07e6bd62afd2894	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum