Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:51 UTC |
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Update date | 2019-11-26 03:16:27 UTC |
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Primary ID | FDB018655 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Elenaic acid |
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Description | Elenaic acid, also known as elenaate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Elenaic acid has been detected, but not quantified in, several different foods, such as fats and oils, fruits, herbs and spices, and olives (Olea europaea). This could make elenaic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Elenaic acid. |
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CAS Number | 34422-12-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H14O6 |
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IUPAC name | 2-[3-formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid |
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InChI Identifier | InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14) |
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InChI Key | MQFAJBBHEYTHKF-UHFFFAOYSA-N |
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Isomeric SMILES | COC(=O)C1=COC(C)C(C=O)C1CC(O)=O |
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Average Molecular Weight | 242.2253 |
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Monoisotopic Molecular Weight | 242.07903818 |
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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 | - Dicarboxylic acid or derivatives
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous ester
- Carboxylic acid ester
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxide
- Aldehyde
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: 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 | Elenaic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03e9-4970000000-e12897fb6be173739da4 | Spectrum | Predicted GC-MS | Elenaic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00a2-7290000000-b320027c89adc476ae71 | Spectrum | Predicted GC-MS | Elenaic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Elenaic 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 | splash10-004i-0690000000-d1c1eb469c3784b9de15 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-1910000000-c9e55b458703a0dfecdf | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-9400000000-0e16d6d80fa20e4409b5 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1490000000-4aeac376a04154369fa0 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05tg-1960000000-f24000a4600d5371d5fb | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-3900000000-91b50701ede3e63fc01a | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-0490000000-2c3209fbdf754896e615 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ov-1950000000-8f82d7411f346a515dca | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-5900000000-dd873a0a1817d45b800f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0190000000-54fe478162dcef99ba99 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0l7u-1910000000-33b951837096bfd136d3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000l-5910000000-71e2707540333f2a54a1 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 163618 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 188234 |
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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 | HMDB39136 |
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CRC / DFC (Dictionary of Food Compounds) ID | LMD75-J:LMD75-J |
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EAFUS ID | Not Available |
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Dr. Duke ID | ELENOLIC-ACID |
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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 | |
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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 | — 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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