Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:12:34 UTC |
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Update date | 2015-07-21 06:57:10 UTC |
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Primary ID | FDB022348 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid |
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Description | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid, also known as 2-amino-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-Aminophenyl)-2,4-dioxobutanoic acid is a strong basic compound (based on its pKa). 4-(2-Aminophenyl)-2,4-dioxobutanoic acid exists in all living species, ranging from bacteria to humans. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H9NO4 |
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IUPAC name | 4-(2-aminophenyl)-2,4-dioxobutanoic acid |
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InChI Identifier | InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15) |
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InChI Key | CAOVWYZQMPNAFJ-UHFFFAOYSA-N |
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Isomeric SMILES | NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O |
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Average Molecular Weight | 207.1828 |
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Monoisotopic Molecular Weight | 207.053157781 |
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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
- Benzoyl
- Gamma-keto acid
- Aryl alkyl ketone
- Aniline or substituted anilines
- 1,3-diketone
- Monocyclic benzene moiety
- Alpha-keto acid
- Keto acid
- 1,3-dicarbonyl compound
- Benzenoid
- Alpha-hydroxy ketone
- Vinylogous amide
- Amino acid
- Amino acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Primary amine
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Amine
- 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 | Source: Biological location: |
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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 | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-02ml-9600000000-9ee4bc222cfbefcf7167 | Spectrum | Predicted GC-MS | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-6940000000-0a58537f3d042b452b9a | Spectrum | Predicted GC-MS | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TBDMS_1_3, 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 | splash10-0ab9-0950000000-f6e0367966abff1dc873 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0900000000-a2c601ca3bb3e2f03be2 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9500000000-7dd33609488e64596836 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1490000000-82e91d56bdce0e09cb73 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-4930000000-4e754ee43c0a1b217738 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-ff4da0a8b66f352cf30d | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-3920000000-ed3ee349719d21882219 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9200000000-5a28b87fef7bde9d37c8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-5761d11f372a2a30748f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-08mi-2930000000-680696b189e40364b3e1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2900000000-e522d34ea0481d109d3e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-ee62e52b5df8d4bab6ff | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 459 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C01252 |
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Pubchem Compound ID | 472 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17442 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00978 |
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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 | 37199 |
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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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