Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:02 UTC |
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Update date | 2019-11-26 02:56:36 UTC |
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Primary ID | FDB001611 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 16-Hydroxy-hexadecanoic acid |
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Description | 16-hydroxy-hexadecanoic acid, also known as 16-hydroxypalmitic acid or 16-oh 16:0, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, 16-hydroxy-hexadecanoic acid is considered to be a fatty acid lipid molecule. 16-hydroxy-hexadecanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 16-hydroxy-hexadecanoic acid can be synthesized from hexadecanoic acid. 16-hydroxy-hexadecanoic acid is also a parent compound for other transformation products, including but not limited to, (3R)-3,16-dihydroxypalmitic acid, oscr#28, and 16-hydroxyhexadecanoyl-CoA. 16-hydroxy-hexadecanoic acid can be found in a number of food items such as other cereal product, hyacinth bean, red rice, and elliott's blueberry, which makes 16-hydroxy-hexadecanoic acid a potential biomarker for the consumption of these food products. |
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CAS Number | 623147-74-0 |
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Structure | |
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Synonyms | Synonym | Source |
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16-Hydroxy-hexadecanoic acid | ChEBI | 16-Hydroxypalmitic acid | ChEBI | 16-OH 16:0 | ChEBI | Juniperic acid | ChEBI | Omega-hydroxypalmitic acid | ChEBI | 16-Hydroxy-hexadecanoate | Generator | 16-Hydroxypalmitate | Generator | Juniperate | Generator | Omega-hydroxypalmitate | Generator | 16-Hydroxyhexadecanoate | Generator | 16-Hydroxy hexadecanoate | HMDB | FA(16:0(16-OH)) | HMDB | Lanopalmitic acid | HMDB | Omega-hydroxyhexadecanoic acid | HMDB | Ω-hydroxyhexadecanoic acid | HMDB | Ω-hydroxypalmitic acid | HMDB | 16-Hydroxyhexadecanoic acid | ChEBI, HMDB |
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Predicted Properties | |
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Chemical Formula | C16H32O3 |
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IUPAC name | 16-hydroxyhexadecanoic acid |
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InChI Identifier | InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) |
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InChI Key | UGAGPNKCDRTDHP-UHFFFAOYSA-N |
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Isomeric SMILES | OCCCCCCCCCCCCCCCC(O)=O |
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Average Molecular Weight | 272.4235 |
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Monoisotopic Molecular Weight | 272.23514489 |
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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
- Hydroxy fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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 | 16-Hydroxy-hexadecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-7930000000-ad8cf0089b491fa1e5cd | Spectrum | Predicted GC-MS | 16-Hydroxy-hexadecanoic 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 | splash10-0a4i-0090000000-468101d8a11af1e19fb2 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1390000000-b96e5d9bf93a0533f50a | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001l-7910000000-de85d9f11917d3bd2f54 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-355bea410e278c7b034e | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uk9-1090000000-a82fa5c9114086d0e61e | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9250000000-93d26870cf342252967f | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-2290000000-578204c997b44c45b07a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9440000000-a06fb9b2d3c16ea9e814 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4m-9000000000-9ad19ca2f1345bd8f812 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-09835f7bfaa31d64d09c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-0090000000-9e380c8ffde0c8460bc6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9320000000-be3d31d993db22a6eb07 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | 16-HYDROXY-HEXADECANOIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | C00007430 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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