ContaminantDB: 5-Hydroxykynurenamine

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:56:21 UTC

Update Date

2016-11-09 01:21:21 UTC

Accession Number

CHEM035627

Identification

Common Name

5-Hydroxykynurenamine

Class

Small Molecule

Description

5-Hydroxykynurenamine, also known as 5-hydroxykynurenamine, 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. 5-Hydroxykynurenamine is possibly soluble (in water) and a very strong basic compound (based on its pKa). 5-Hydroxykynurenamine exists in all living organisms, ranging from bacteria to humans. 5-Hydroxykynurenamine participates in a number of enzymatic reactions, within cattle. In particular, 5-Hydroxykynurenamine can be biosynthesized from 5-hydroxykynurenine; which is catalyzed by the enzyme aromatic-L-amino-acid decarboxylase. In addition, 5-Hydroxykynurenamine can be converted into 4,6-dihydroxyquinoline; which is catalyzed by the enzyme kynurenine 3-monooxygenase. In cattle, 5-hydroxykynurenamine 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-Amino-1-(2-amino-5-hydroxyphenyl)-1-propanone	ChEBI
Mausamine	ChEBI
Mousamine	ChEBI
5-Hydroxykynuramine	HMDB
5-Hydroxykynuramine monohydrobromide	HMDB
5-Hydroxykynuramine dihydrochloride	HMDB
5-Hydroxykynuramine dihydrobromide	HMDB

Chemical Formula

C₉H₁₂N₂O₂

Average Molecular Mass

180.204 g/mol

Monoisotopic Mass

180.090 g/mol

CAS Registry Number

708-23-6

IUPAC Name

3-amino-1-(2-amino-5-hydroxyphenyl)propan-1-one

Traditional Name

5-hydroxykynurenamine

SMILES

NCCC(=O)C1=C(N)C=CC(O)=C1

InChI Identifier

InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2

InChI Key

JANBBPTXDKFOQR-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
Aminophenol
P-aminophenol
Benzoyl
Aryl alkyl ketone
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Beta-aminoketone
Benzenoid
Vinylogous amide
Primary amine
Organic oxide
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxykynurenamine (CHEBI:28715 )

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	2.59 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-0.13	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.2 m³·mol⁻¹	ChemAxon
Polarizability	18.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0019-5900000000-f09282080286ae8e6aa5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-000i-3900000000-e0e99034c616fa690ed9	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	splash10-03e9-0900000000-fdcafa493a3a3738f189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-1900000000-cc40b42cbe0bab3e9572	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aba-8900000000-b0f4a5f21f7abe4af468	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-c870ac2fb24b5478768e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-0900000000-c0a66828c2d20d72fea2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4900000000-e62241e70455598c384a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-2b86f21423bc0444ee36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-0900000000-0a9fb7f6ed0b1ae79819	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6900000000-0b9c3a67126643a1f520	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-38cccaa8ebaeff68bb36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-cbe38c7a27b047e43dcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-9100000000-3c7df192acbf739fd1cc	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum