Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:56 UTC |
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Update date | 2019-11-26 03:02:08 UTC |
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Primary ID | FDB008118 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Dimethyl malonate |
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Description | Dimethyl malonate, also known as dimethyl malonic acid, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Dimethyl malonate is soluble (in water) and a very weakly acidic compound (based on its pKa). Dimethyl malonate is a fruity tasting compound found in pineapple, which makes dimethyl malonate a potential biomarker for the consumption of this food product. |
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CAS Number | 108-59-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C5H8O4 |
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IUPAC name | 1,3-dimethyl propanedioate |
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InChI Identifier | InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 |
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InChI Key | BEPAFCGSDWSTEL-UHFFFAOYSA-N |
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Isomeric SMILES | COC(=O)CC(=O)OC |
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Average Molecular Weight | 132.1146 |
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Monoisotopic Molecular Weight | 132.042258744 |
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Classification |
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Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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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 | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Methyl ester
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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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 | Dimethyl malonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kh9-9700000000-1bb0e3882d36980b644a | Spectrum | Predicted GC-MS | Dimethyl malonate, 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 | splash10-0f89-0900000000-39aaac7fe5342b35121f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-1900000000-3d3540d0f8c3efe92c77 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fk9-9400000000-5e7240ac1297fe0aa29c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-4900000000-b5d2f4416cf152eb1d12 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001j-7900000000-63490232d8de434a6b2e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9100000000-b2408ef5e6981de720d4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f6x-9700000000-52bdbf3ec158dc078f39 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053l-9100000000-0abbced7a0097b09c5b6 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-65fc30275961c25c9737 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-008a-9400000000-4912f28d5a3aa398c03f | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kg-9000000000-86034907d3258b7847ed | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9000000000-886a09fdc4570cc7531d | 2021-10-12 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7943 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 500698 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | DCG89-D:DCG90-X |
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EAFUS ID | Not Available |
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Dr. Duke ID | DIMETHYL-MALONATE |
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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 | rw1020321 |
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SuperScent ID | Not Available |
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Wikipedia ID | Dimethyl_malonate |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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