MiMeDB: Showing metabocard for N-Acetylkynurenine (MMDBc0000745)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:54:03 UTC

Update Date

2022-08-31 06:11:51 UTC

MiMeDB ID

MMDBc0000745

Metabolite Identification

Common Name

N-Acetylkynurenine

Description

N-Acetylkynurenine (CAS: 2044-53-3) 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-Acetylkynurenine has been identified in urine (PMID: 6051633 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄N₂O₄

Average Molecular Weight

250.254

Monoisotopic Molecular Weight

250.095356939

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C12H14N2O4/c1-7(15)14-10(12(17)18)6-11(16)8-4-2-3-5-9(8)13/h2-5,10H,6,13H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1

InChI Key

PPIMFXHQDQRWGJ-JTQLQIEISA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Firmicutes	1		Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030	details
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	6051633	details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Benassi CA, Veronese FM, De Antoni A: On the determination of small amounts of tryptophan metabolites and their occurrence in normal human urine. Clin Chim Acta. 1967 Sep;17(3):383-91. doi: 10.1016/0009-8981(67)90213-6. [PubMed:6051633 ]
Mair RD, Sirich TL, Plummer NS, Meyer TW: Characteristics of Colon-Derived Uremic Solutes. Clin J Am Soc Nephrol. 2018 Sep 7;13(9):1398-1404. doi: 10.2215/CJN.03150318. Epub 2018 Aug 7. [PubMed:30087103 ]

Showing metabocard for N-Acetylkynurenine (MMDBc0000745)

MOL for #<Metabolite:0x000055b76deffae0>

3D MOL for #<Metabolite:0x000055b76deffae0>

3D SDF for #<Metabolite:0x000055b76deffae0>

3D-SDF for #<Metabolite:0x000055b76deffae0>

PDB for #<Metabolite:0x000055b76deffae0>

3D PDB for #<Metabolite:0x000055b76deffae0>

SMILES for #<Metabolite:0x000055b76deffae0>

INCHI for #<Metabolite:0x000055b76deffae0>

Structure for #<Metabolite:0x000055b76deffae0>

3D Structure for #<Metabolite:0x000055b76deffae0>