Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:27:48 UTC |
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Update date | 2015-07-21 06:57:38 UTC |
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Primary ID | FDB023305 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid |
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Description | 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid, also known as 2-amino-3-hydroxy-alpha,gamma-dioxobenzenebutanoic acid, 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. 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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2-Amino-3-hydroxy-alpha,gamma-dioxobenzenebutanoic acid | ChEBI | 2-Amino-3-hydroxy-a,g-dioxobenzenebutanoate | Generator | 2-Amino-3-hydroxy-a,g-dioxobenzenebutanoic acid | Generator | 2-Amino-3-hydroxy-alpha,gamma-dioxobenzenebutanoate | Generator | 2-Amino-3-hydroxy-α,γ-dioxobenzenebutanoate | Generator | 2-Amino-3-hydroxy-α,γ-dioxobenzenebutanoic acid | Generator | 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate | Generator | 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid | hmdb |
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Predicted Properties | |
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Chemical Formula | C10H9NO5 |
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IUPAC name | 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid |
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InChI Identifier | InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16) |
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InChI Key | YCJNYHCCOXVYAF-UHFFFAOYSA-N |
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Isomeric SMILES | NC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O |
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Average Molecular Weight | 223.1822 |
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Monoisotopic Molecular Weight | 223.048072403 |
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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
- Gamma-keto acid
- O-aminophenol
- Aryl alkyl ketone
- Aniline or substituted anilines
- Aminophenol
- Benzoyl
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- 1,3-diketone
- Keto acid
- Benzenoid
- 1,3-dicarbonyl compound
- Alpha-keto acid
- Monocyclic benzene moiety
- Vinylogous amide
- Alpha-hydroxy ketone
- Amino acid or derivatives
- Amino acid
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Primary amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Organic nitrogen compound
- Amine
- Organonitrogen 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 - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0553-7910000000-894d2b28fa25786b8cf4 | Spectrum | Predicted GC-MS | 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9384000000-d85d64127c1a306053b0 | Spectrum | Predicted GC-MS | 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid, 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 | splash10-0abi-0690000000-607a25e04b41184c2e11 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0910000000-f6e7ca1f649c7d85f1c8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052u-9800000000-9abd1533cae37b5a1e31 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-2290000000-db5113faa78a8f868817 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fi0-2940000000-5c30994df2e0c448d78f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-4900000000-5c2c2b7f0e47291f345d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-056r-0900000000-98462e5bccca7cad48a3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-2900000000-fd75faf4a2b73326af8e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-4900000000-564c7472238de91e0b05 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0930000000-b4c5ebc1b69491058158 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06ri-2900000000-6b672118eb0609fb3d7e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053r-9300000000-ee7e4c997d23d017bcb6 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 389612 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05645 |
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Pubchem Compound ID | 440741 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB04083 |
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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 | 46189 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Kynurenine--oxoglutarate transaminase 3 | CCBL2 | Q6YP21 | Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | AADAT | Q8N5Z0 | Kynurenine--oxoglutarate transaminase 1 | CCBL1 | Q16773 |
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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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