Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:11:39 UTC |
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Update date | 2015-10-09 22:27:45 UTC |
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Primary ID | FDB022293 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Tetradecanedioic acid |
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Description | Tetradecanedioic acid, also known as 1,14-tetradecanedioate or NSC 9504, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on Tetradecanedioic acid. |
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CAS Number | 821-38-5 |
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Structure | |
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Synonyms | Synonym | Source |
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1,12-Dodecanedicarboxylic acid | ChEBI | 1,14-Tetradecanedioic acid | ChEBI | Dodecamethylenedicarboxylic acid | ChEBI | NSC 9504 | ChEBI | Tetradecane-1,14-dioic acid | ChEBI | 1,12-Dodecanedicarboxylate | Generator | 1,14-Tetradecanedioate | Generator | Dodecamethylenedicarboxylate | Generator | Tetradecane-1,14-dioate | Generator | Tetradecanedioate | Generator | Tetradecanedicarboxylate | HMDB | Tetradecanedicarboxylic acid | HMDB | Tetradecanedioic acid | hmdb |
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Predicted Properties | |
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Chemical Formula | C14H26O4 |
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IUPAC name | tetradecanedioic acid |
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InChI Identifier | InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18) |
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InChI Key | HQHCYKULIHKCEB-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)CCCCCCCCCCCCC(O)=O |
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Average Molecular Weight | 258.3538 |
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Monoisotopic Molecular Weight | 258.18310932 |
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Classification |
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Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- 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 | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: |
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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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GC-MS | Tetradecanedioic acid, 2 TMS, GC-MS Spectrum | splash10-0gea-5931000000-7d708613c692157ca720 | Spectrum | GC-MS | Tetradecanedioic acid, non-derivatized, GC-MS Spectrum | splash10-0gea-5931000000-7d708613c692157ca720 | Spectrum | Predicted GC-MS | Tetradecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06to-2900000000-09da70a8cbdaf5efb1ee | Spectrum | Predicted GC-MS | Tetradecanedioic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-8792000000-ed152a72b2036b1e463a | Spectrum | Predicted GC-MS | Tetradecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetradecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetradecanedioic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetradecanedioic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetradecanedioic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated) | splash10-0a4i-0090000000-68cf7f448aa88f51f1fd | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated) | splash10-000j-1590000000-617ed9d896a7b93f24b2 | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated) | splash10-0a4r-7090000000-b1a301623bc52c836e52 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-0090000000-54e68e29d3fdf7badb46 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06r7-1980000000-d0bd64117d133e967026 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbl-6900000000-d2da62ee3049acfbecb0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-9f8937fcc871a66736d3 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0090000000-832aea5a1ccea7a25241 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9220000000-d36f64ab6fa1af70a412 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-0590000000-3311683356eaf5ac613b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05mw-9740000000-800bffa13a66b1ce3634 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9100000000-5ee74e2123cc109c39f6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-da808ed15b9927bca9a9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-0e4998477f65560e24b4 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052o-8920000000-d02f76466c638d083970 | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 12630 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C11002 |
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Pubchem Compound ID | 13185 |
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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 | HMDB00872 |
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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 | 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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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 | 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 | show |
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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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