Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:21 UTC |
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Update date | 2019-11-26 03:07:34 UTC |
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Primary ID | FDB012765 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Petroselinic acid |
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Description | Petroselinic acid, also known as (6Z)-petroselinate or octadec-6C-ensaere, 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. Petroselinic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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CAS Number | 593-39-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C18H34O2 |
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IUPAC name | (6Z)-octadec-6-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/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- |
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InChI Key | CNVZJPUDSLNTQU-SEYXRHQNSA-N |
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Isomeric SMILES | CCCCCCCCCCC\C=C/CCCCC(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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Ontology | No ontology term |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0536-9200000000-566b9687fd3f631b2d76 | 2015-03-01 | View Spectrum | GC-MS | Petroselinic acid, 1 TMS, GC-MS Spectrum | splash10-015a-5900000000-b74b3a322c8500719900 | 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 | splash10-00lr-0090000000-2974141038ed15c88780 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01bi-3690000000-5adf754223a5d1b0454c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-8930000000-46a003c6ec476363e14b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-f0e7bcdc491383b7e254 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-1090000000-5c0f89f012fa34d58535 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9230000000-d4a51bb41317cdba5d11 | 2016-08-03 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 4574391 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C08363 |
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Pubchem Compound ID | 5461010 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 28194 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB02080 |
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CRC / DFC (Dictionary of Food Compounds) ID | GMC63-W:HKR48-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | PETROSELINIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001235 |
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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 | 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). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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