ContaminantDB: Kynurenine

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:39:19 UTC

Update Date

2016-11-09 01:22:31 UTC

Accession Number

CHEM041693

Identification

Common Name

Kynurenine

Class

Small Molecule

Description

A ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D-Kynurenine	HMDB
3-(2-aminobenzoyl)-D-alanine	HMDB
DL-Kynurenine	HMDB
D-Kynurenin	HMDB
D-Quinurenine	HMDB
3-Anthraniloyl-D-alanine	HMDB
(2R)-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid	HMDB
(2R)-2-Amino-4-(2-aminophenyl)-4-oxobutanoate	HMDB

Chemical Formula

C₁₀H₁₂N₂O₃

Average Molecular Mass

208.214 g/mol

Monoisotopic Mass

208.085 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

(+-)-kynurenine

SMILES

NC(CC(=O)C1=CC=CC=C1N)C(O)=O

InChI Identifier

InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)

InChI Key

YGPSJZOEDVAXAB-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
Benzoyl
Aniline or substituted anilines
Aryl alkyl ketone
Gamma-keto acid
Monocyclic benzene moiety
Beta-aminoketone
Benzenoid
Keto acid
Vinylogous amide
Amino acid
Amino acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organonitrogen compound
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:28683 )
non-proteinogenic alpha-amino acid (CHEBI:28683 )
aromatic ketone (CHEBI:28683 )

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	1.67 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.05 m³·mol⁻¹	ChemAxon
Polarizability	20.59 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
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-014l-2973000000-3087adc0730894bdeb44	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0006-1920000000-872166a84699384d1c99	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-014l-1941000000-33e1b862d3d16760a9b0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3900000000-11a33ffe98b2300713a0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-2900000000-a03fda8a8210148bb92d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0007-0900000000-4a6ee7d20970ca0b1f55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-016v-1900000000-ac118bf8d934fe35410b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-7040599a6584c105c154	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00kg-1900000000-21f7982de591cc365ed3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-5900000000-17fe9886e6ef7c0e9d02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9500000000-4962051dfb6623d73422	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00xv-4900000000-8193ebd0dc031b22862a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-006x-2900000000-f5df16b823ef27cc7aae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9400000000-5b8af24b10d9a52affa5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-01bd-2900000000-069fda767e994e9546a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00r7-5900000000-b455f52149c545bf14d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3900000000-2e890edf4fc40f29a7c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01ba-1900000000-64ee050c4ce47392ea0e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9300000000-7d2ee1cfb78a694b7e85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3900000000-be684d844dc4b00c164d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00r2-0900000000-275bef748b04de950909	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0920000000-607dee4a3efb718339b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4900000000-08661550b04e7a2cd935	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-006x-4900000000-e0fc4bd14993db0ccc75	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00ds-0900000000-19c838d5478f570ffb50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00r7-6900000000-3a6d17f69da66b11938b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9200000000-c2ce1f6147567054fa19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1490000000-e7fdc51c43d5236ceda0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0596-6940000000-0a29f3bd0fbe505c5540	Spectrum