Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:38 UTC |
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Update date | 2019-11-26 02:58:23 UTC |
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Primary ID | FDB003041 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (Z)-9-Heptadecenoic acid |
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Description | 9E-Heptadecenoic acid, also known as (e)-heptadec-9-enoate, 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 9E-Heptadecenoic acid. |
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CAS Number | 1981-50-6 |
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Structure | |
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Synonyms | Synonym | Source |
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9E-Heptadecenoate | Generator | 9E-Heptadecenoic acid | HMDB | (9E)-9-Heptadecenoic acid | HMDB | (E)-9-Heptadecenoic acid | HMDB | FA(17:1(9E)) | HMDB | (e)-Heptadec-9-enoate | Generator | (E)-Heptadec-9-enoic acid | biospider | 9-heptadecylenic Acid | biospider |
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Predicted Properties | |
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Chemical Formula | C17H32O2 |
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IUPAC name | (9E)-heptadec-9-enoic acid |
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InChI Identifier | InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+ |
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InChI Key | QSBYPNXLFMSGKH-CMDGGOBGSA-N |
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Isomeric SMILES | CCCCCCC\C=C\CCCCCCCC(O)=O |
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Average Molecular Weight | 268.4348 |
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Monoisotopic Molecular Weight | 268.240230268 |
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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 | Industrial application: 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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 76.06%; H 12.01%; O 11.92% | DFC |
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Melting Point | Mp 14.5° | DFC |
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Boiling Point | Bp0.5 175° | 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 | 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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Predicted GC-MS | (Z)-9-Heptadecenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000f-9820000000-6bcec055f3d27ea4b0d1 | Spectrum | Predicted GC-MS | (Z)-9-Heptadecenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-009i-9540000000-bcda57a2948f1c39bb9f | Spectrum | Predicted GC-MS | (Z)-9-Heptadecenoic 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 | splash10-0gb9-0090000000-d18ebd9e6dbb4bbbe387 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-4690000000-0d95cdb136ccb894e373 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9610000000-2de122b4940aa976d00b | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-ec5588054e8c1e802b41 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01b9-1090000000-b12c662d928ede232d4c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9230000000-a3452335dc9235a9283d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-36c0d9e881e1f25aa9bd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-1090000000-4d032d0e12ce18955f8b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9310000000-e98c713cfa0068d3e4c7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gb9-4390000000-0771a912daad2db13730 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0apj-9410000000-ab15cb7e43047bd252bc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0apl-9000000000-3cccae5a2fb3286052d1 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4471865 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C16536 |
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Pubchem Compound ID | 5312440 |
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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 | HMDB31046 |
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CRC / DFC (Dictionary of Food Compounds) ID | CQC55-F:CQC58-I |
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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 | 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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