Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 19:55:14 UTC |
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Updated at | 2022-09-08 19:55:14 UTC |
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NP-MRD ID | NP0273030 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | hexadecenoate |
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Description | Palmitelaidic acid, also known as trans-palmitoleate or (9E)-9-hexadecenoate, 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. Palmitelaidic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Palmitelaidic acid has been detected, but not quantified in, milk (cow). This could make palmitelaidic acid a potential biomarker for the consumption of these foods. hexadecenoate is found in Agaricus blazei, Agelas conifera, Allamanda cathartica, Amphimedon compressa, Aplysina lacunosa, Arnica montana, Cervicornia cuspidifera, Curcuma longa, Homo sapiens, Juniperus phoenicea, Myrmekioderma rea, Proiphys amboinensis, Pseudo-nitzschia multistriata, Salpa thompsoni, Tripneustes ventricosus and Xestospongia muta. hexadecenoate was first documented in 2000 (PMID: 11026624). Additional sources are animal and dairy fats and partly hydrogenated fish oils. |
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Structure | InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ |
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Synonyms | Value | Source |
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(9E)-Hexadecenoic acid | ChEBI | (e)-9-Hexadecenoicacid | ChEBI | 9-trans-Hexadecenoic acid | ChEBI | t-16:1D9 | ChEBI | t-9-Hexadecenoic acid | ChEBI | trans-9-Hexadecenoic acid | ChEBI | trans-Delta(9)-Hexadecenoic acid | ChEBI | trans-Palmitoleic acid | ChEBI | (9E)-Hexadecenoate | Generator | 9-trans-Hexadecenoate | Generator | t-9-Hexadecenoate | Generator | trans-9-Hexadecenoate | Generator | trans-delta(9)-Hexadecenoate | Generator | trans-Δ(9)-hexadecenoate | Generator | trans-Δ(9)-hexadecenoic acid | Generator | trans-Palmitoleate | Generator | Palmitelaidate | Generator | (9E)-9-Hexadecenoate | HMDB | (9E)-9-Hexadecenoic acid | HMDB | (e)-9-Hexadecenoate | HMDB | (e)-9-Hexadecenoic acid | HMDB | (e)-Hexadec-9-enoate | HMDB | (e)-Hexadec-9-enoic acid | HMDB | Palmitoleate | HMDB | Palmitoleic acid, (e)-isomer | HMDB | Palmitoleic acid, (Z)-isomer | HMDB | Palmitoleic acid, sodium salt, (Z)-isomer | HMDB | C16:1 trans-9 | HMDB | Palmitoleic acid | HMDB | Palmitoleic acid, potassium salt, (Z)-isomer | HMDB | trans-9-Palmitoleate | Generator | Palmitelaidic acid | MeSH |
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Chemical Formula | C16H30O2 |
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Average Mass | 254.4082 Da |
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Monoisotopic Mass | 254.22458 Da |
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IUPAC Name | (9E)-hexadec-9-enoic acid |
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Traditional Name | trans-palmitoleic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC\C=C\CCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ |
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InChI Key | SECPZKHBENQXJG-BQYQJAHWSA-N |
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Experimental Spectra |
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| Not Available |
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Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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Chemical Shift Submissions |
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| Not Available |
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Species |
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Species of Origin | | Show more...
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Chemical Taxonomy |
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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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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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