Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:50 UTC |
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Update date | 2017-04-03 04:52:38 UTC |
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Primary ID | FDB018629 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | L-Dopaquinone |
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Description | L-Dopaquinone belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on L-Dopaquinone. |
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CAS Number | 328-39-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H9NO4 |
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IUPAC name | 2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid |
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InChI Identifier | InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14) |
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InChI Key | AHMIDUVKSGCHAU-UHFFFAOYSA-N |
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Isomeric SMILES | NC(CC1=CC(=O)C(=O)C=C1)C(O)=O |
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Average Molecular Weight | 195.1721 |
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Monoisotopic Molecular Weight | 195.053157781 |
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Classification |
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Description | Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acids |
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Alternative Parents | |
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Substituents | - Alpha-amino acid
- O-benzoquinone
- Quinone
- Ketone
- Cyclic ketone
- Amino acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic nitrogen compound
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Primary aliphatic amine
- Carbonyl group
- Hydrocarbon derivative
- Amine
- Organic oxide
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Biological role: |
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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 | L-Dopaquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fml-5900000000-3f77b48d5f42d8951324 | Spectrum | Predicted GC-MS | L-Dopaquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-4910000000-dccd3d9d4cceeaf64aa7 | Spectrum | Predicted GC-MS | L-Dopaquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | L-Dopaquinone, 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 | splash10-0ufs-0900000000-d1c114d7f976c74c615f | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-1900000000-662d137e5426f439dc69 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9200000000-6dbb8ab9262bb219b883 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-af5c0b9a3a0913d69ab5 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-0900000000-f5ca0211f962a4918c7e | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-7900000000-1397cdd82f8d772a68f7 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udj-0900000000-2ca1383c9487e79be90a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ff0-0900000000-92f4bf729acf4be5b6bf | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00e9-8900000000-d3972df871a20993fe05 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-c319fd057861dc7d7ad4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00e9-3900000000-b64033d6c2ec2ca4314b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-5900000000-cde5f7d52f36428ed06e | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 662 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 682 |
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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 | HMDB39119 |
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CRC / DFC (Dictionary of Food Compounds) ID | BCT43-C:LLZ06-O |
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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 | Not Available |
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Pathways | Not Available |
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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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