| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:26 UTC |
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| Update date | 2019-11-26 03:13:14 UTC |
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| Primary ID | FDB016440 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | xi-17-Methyloctadecanoic acid |
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| Description | 17-Methyloctadecanoic acid, also known as isononadecanoic acid or 17-methylstearate, 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 small amount of articles have been published on 17-Methyloctadecanoic acid. |
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| CAS Number | 2724-59-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C19H38O2 |
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| IUPAC name | 17-methyloctadecanoic acid |
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| InChI Identifier | InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21) |
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| InChI Key | YETXGSGCWODRAA-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)CCCCCCCCCCCCCCCC(O)=O |
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| Average Molecular Weight | 298.5038 |
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| Monoisotopic Molecular Weight | 298.28718046 |
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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
- Branched 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 |
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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 | xi-17-Methyloctadecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9440000000-0cf104de4af8f3d48dcc | Spectrum | | Predicted GC-MS | xi-17-Methyloctadecanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0076-9450000000-1f991abc42975fdf56ac | Spectrum | | Predicted GC-MS | xi-17-Methyloctadecanoic 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 | splash10-000t-0090000000-960b8d156fc0e6f8db87 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kaj-4690000000-0f0b4e222040f810c319 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-9720000000-d62b5736a8ad358a8b50 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-65b22e9627b8e0a5e154 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-1090000000-7c5ee1c9fa1d1dde4d85 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9230000000-bd031efdbff9be8cc6fb | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-34ccf1c2200e0131ae8c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002b-0090000000-a08b17473c51801fb47c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9220000000-91151bd57e9abb8488a9 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000t-3190000000-72f3b0c4bcc90258b1d5 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05as-9430000000-0d64441f16c393ca776e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-4ab8ff39c8b43c9c5128 | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 2340933 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 3083779 |
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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 | HMDB37397 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CQL75-E:KRF00-R |
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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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| 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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