Record Information |
---|
Version | 1.0 |
---|
Creation date | 2011-09-21 00:14:46 UTC |
---|
Update date | 2015-07-21 06:57:14 UTC |
---|
Primary ID | FDB022486 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | N'-Formylkynurenine |
---|
Description | 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'-Formylkynurenine is a very strong basic compound (based on its pKa). N'-Formylkynurenine exists in all eukaryotes, ranging from yeast to humans. |
---|
CAS Number | 1022-31-7 |
---|
Structure | |
---|
Synonyms | Synonym | 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 | 3-(N-formylanthraniloyl)-Alanine | hmdb | alpha-amino-2-(formylamino)-gamma-oxo-Benzenebutanoate | hmdb | alpha-amino-2-(formylamino)-gamma-oxo-Benzenebutanoic acid | hmdb | N-formyl-D-kynurenine | hmdb | N-formyl-delta-kynurenine | hmdb | N'-formyl-Kynurenine | hmdb | N'-Formylkynurenine | hmdb |
|
---|
Predicted Properties | |
---|
Chemical Formula | C11H12N2O4 |
---|
IUPAC name | 2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid |
---|
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 |
---|
Isomeric SMILES | NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O |
---|
Average Molecular Weight | 236.224 |
---|
Monoisotopic Molecular Weight | 236.079706882 |
---|
Classification |
---|
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 | |
---|
Ontology |
---|
|
Disposition | Biological location: Source: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Solid | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | N'-Formylkynurenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01vo-6910000000-4e6cdf4c6c61e2d98da1 | Spectrum | Predicted GC-MS | N'-Formylkynurenine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-4920000000-af1cb05a967f8d904ba2 | Spectrum | Predicted GC-MS | N'-Formylkynurenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052o-0890000000-339c7859f1a6861150c4 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006w-2910000000-0f48ac25f1cb57097997 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-3900000000-4a9b4b58e68782a6f097 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002r-6290000000-33116552bdd41736319c | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9450000000-a23cde743537668eb731 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-9200000000-a4ce591059cb5d3f790c | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-0950000000-49699bc381d5dd6e3df1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-022d-0900000000-d42ed7b74bd169fc7cd3 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-6900000000-62029190bf6bbbd9f219 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-010c-0950000000-bf3ca7fe3436c6275730 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006x-5900000000-075fa36ebbd83bfc9d41 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-f99fb07e6bd62afd2894 | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 886 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C02406 |
---|
Pubchem Compound ID | 910 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 18377 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB01200 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | 1445551 |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | N'-Formylkynurenine |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|