Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:51:20 UTC |
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Update date | 2017-03-11 23:00:50 UTC |
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Primary ID | FDB029180 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-Hydroxykynurenine |
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Description | 5-Hydroxykynurenine 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-Hydroxykynurenine is a very strong basic compound (based on its pKa). |
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CAS Number | 720-00-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H12N2O4 |
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IUPAC name | 2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid |
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InChI Identifier | InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16) |
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InChI Key | OTDQYOVYQQZAJL-UHFFFAOYSA-N |
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Isomeric SMILES | NC(CC(=O)C1=C(N)C=CC(O)=C1)C(O)=O |
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Average Molecular Weight | 224.2133 |
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Monoisotopic Molecular Weight | 224.079706882 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Butyrophenone
- Alpha-amino acid
- Alpha-amino acid or derivatives
- P-aminophenol
- Aminophenol
- Benzoyl
- Gamma-keto acid
- Aryl alkyl ketone
- Aniline or substituted anilines
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Beta-aminoketone
- Keto acid
- Vinylogous amide
- Amino acid
- Amino acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxide
- Amine
- Organonitrogen compound
- Primary amine
- Hydrocarbon derivative
- Primary aliphatic amine
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 5-Hydroxykynurenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-2900000000-759106525958c7559c0e | Spectrum | Predicted GC-MS | 5-Hydroxykynurenine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9167000000-abb2f436c993df4c1d30 | Spectrum | Predicted GC-MS | 5-Hydroxykynurenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-0890000000-dfa042db46858117582c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03mr-2900000000-c8e51ba13da85857d00b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-5900000000-a8fdd6f4771588adc784 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1090000000-1b6f8b69fc5d1440121f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-9560000000-3a0c724edce767136c71 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-6900000000-43fed4337f093b9e8e92 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-0590000000-3491ab58bac06eaf1c8b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06vi-1900000000-2eca61562922fc2223ee | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-8900000000-b87794b8cc3c797a29c6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05fr-0590000000-5ef5be198ab9accfc633 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-4c1bf27c3b9ad731646d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-9600000000-824917bfb14bccd67e63 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 389616 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05651 |
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Pubchem Compound ID | 440745 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 2076 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB12819 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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