Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:35 UTC |
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Update date | 2019-11-26 02:58:13 UTC |
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Primary ID | FDB002951 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Elaidic acid |
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Description | Elaidic acid, also known as elaidinsaure or trans-elaidate, 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 Elaidic acid. |
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CAS Number | 112-79-8 |
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Structure | |
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Synonyms | Synonym | Source |
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(9E)-Octadecenoic acid | ChEBI | (e)-Oleic acid | ChEBI | 9-OCTADECENOIC ACID | ChEBI | 9-trans-Octadecenoic acid | ChEBI | Acide elaidique | ChEBI | D9-trans-Octadecenoic acid | ChEBI | Elaidinsaure | ChEBI | Elaidinsaeure | ChEBI | trans-9-Octadecenoic acid | ChEBI | trans-D9-Octadecenoic acid | ChEBI | trans-Delta(9)-Octadecenoic acid | ChEBI | trans-Elaidic acid | ChEBI | trans-Oleic acid | ChEBI | (9E)-Octadecenoate | Generator | (e)-Oleate | Generator | 9-OCTADECENOate | Generator | 9-trans-Octadecenoate | Generator | D9-trans-Octadecenoate | Generator | trans-9-Octadecenoate | Generator | trans-D9-Octadecenoate | Generator | trans-delta(9)-Octadecenoate | Generator | trans-Δ(9)-octadecenoate | Generator | trans-Δ(9)-octadecenoic acid | Generator | trans-Elaidate | Generator | trans-Oleate | Generator | Elaidate | Generator | FA(18:1(9E)) | HMDB | 9-Elaidate | HMDB | 18:1 N-9 | HMDB | C18:1 N-9 | HMDB | Octadec-9-enoic acid | HMDB | Octadec-9-enoate | HMDB | 9,10-Octadecenoate | HMDB | 9,10-Octadecenoic acid | HMDB | Acid, 9-octadecenoic | HMDB | 9 Octadecenoic acid | HMDB | (9E)-9-Octadecenoic acid | HMDB | (e)-9-Octadecenoic acid | HMDB | 9-trans-Oleic acid | HMDB | Elaidinic acid | HMDB | delta9-trans-Octadecenoic acid | HMDB | trans-delta9-Octadecenoic acid | HMDB | trans-Δ9-octadecenoic acid | HMDB | Δ9-trans-octadecenoic acid | HMDB | Elaidic acid | KEGG | (9e)-Octadecenoate | Generator | (e)-9-octadecenoic acid | biospider | (E)-Oleic acid | manual | 9-Octadecenoic acid, (E)- | biospider | 9-trans-octadecenoic acid | biospider | trans-9-octadecenoic acid | biospider | Trans-elaidic acid | biospider | trans-Octadec-9-enoic acid | biospider | trans-δ(9)-octadecenoate | Generator | trans-δ(9)-octadecenoic acid | Generator |
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Predicted Properties | |
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Chemical Formula | C18H34O2 |
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IUPAC name | (9E)-octadec-9-enoic acid |
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InChI Identifier | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ |
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InChI Key | ZQPPMHVWECSIRJ-MDZDMXLPSA-N |
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Isomeric SMILES | CCCCCCCC\C=C\CCCCCCCC(O)=O |
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Average Molecular Weight | 282.4614 |
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Monoisotopic Molecular Weight | 282.255880332 |
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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
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic 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: Industrial application: |
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Foods | Dairy products Meats: |
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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 | C 76.54%; H 12.13%; O 11.33% | DFC |
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Melting Point | Mp 45-45.5° | DFC |
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Boiling Point | Bp0.8 180-185° | DFC |
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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 | -1 | |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-052f-9100000000-350dc6d7ac541a3c5b67 | 2014-09-20 | View Spectrum | GC-MS | Elaidic acid, 1 TMS, GC-MS Spectrum | splash10-00nb-5900000000-3ba79fbe1b1b3b18c0ff | Spectrum | GC-MS | Elaidic acid, non-derivatized, GC-MS Spectrum | splash10-00nb-5900000000-3ba79fbe1b1b3b18c0ff | Spectrum | GC-MS | Elaidic acid, non-derivatized, GC-MS Spectrum | splash10-00mk-3900000000-26468e9cc1331164ac25 | Spectrum | Predicted GC-MS | Elaidic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f6x-9640000000-29b5681d79890854ef2b | Spectrum | Predicted GC-MS | Elaidic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fe0-9431000000-1879934642ac672cb401 | Spectrum | Predicted GC-MS | Elaidic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Elaidic acid, TBDMS_1_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 - 20V, Positive | splash10-001m-9570000000-3794dff1c5c1baa2e7a1 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-001i-4690000000-393df6433d9c0c1e4357 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-07vi-9660000000-38c5c2044b6ae347c0b7 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-0090000000-755e8d1537818580a2fd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00y0-4690000000-ca39c5846217fe093227 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0596-9830000000-fcb2923d448d11c54559 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-e809fd7222cf63431b77 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-1090000000-9c340e3d19cbe7013ccd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9230000000-6e517cda629fcd4df07d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-8b8562cadde7e7a8ba4f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-1090000000-827ccf4b0fb321cd543d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9220000000-1a90bd2c4041fc8d39eb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-3290000000-e57551fac255cafaf4fd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-067j-9410000000-40bef334a898843c3baf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5c-9000000000-96ff3dec9c358c726e35 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 553123 |
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ChEMBL ID | CHEMBL460657 |
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KEGG Compound ID | C01712 |
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Pubchem Compound ID | 445639 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 27997 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB04224 |
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HMDB ID | HMDB00573 |
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CRC / DFC (Dictionary of Food Compounds) ID | BGT64-L:CPM55-W |
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EAFUS ID | Not Available |
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Dr. Duke ID | ELAIDIC-ACID |
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BIGG ID | 38213 |
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KNApSAcK ID | Not Available |
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HET ID | OLA |
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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 | Elaidic acid |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).
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