Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:32 UTC |
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Update date | 2019-11-26 03:20:02 UTC |
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Primary ID | FDB021203 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 10,16-Dihydroxyhexadecanoic acid |
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Description | 10,16-dihydroxyhexadecanoic acid, also known as 10,16-dhha, 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, 10,16-dihydroxyhexadecanoic acid is considered to be a fatty acid lipid molecule. 10,16-dihydroxyhexadecanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 10,16-dihydroxyhexadecanoic acid can be found in garden tomato (variety) and gooseberry, which makes 10,16-dihydroxyhexadecanoic acid a potential biomarker for the consumption of these food products. |
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CAS Number | 3233-90-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H32O4 |
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IUPAC name | 10,16-dihydroxyhexadecanoic acid |
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InChI Identifier | InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20) |
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InChI Key | VJZBXAQGWLMYMS-UHFFFAOYSA-N |
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Isomeric SMILES | OCCCCCCC(O)CCCCCCCCC(O)=O |
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Average Molecular Weight | 288.4229 |
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Monoisotopic Molecular Weight | 288.230059512 |
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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
- Secondary alcohol
- 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: Biological location: Source: |
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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 | (S)-10,16-Dihydroxyhexadecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-059x-2960000000-2eaabc8702e2f4a5e61e | Spectrum | Predicted GC-MS | (S)-10,16-Dihydroxyhexadecanoic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00vr-9774800000-ec2aa22ffd38d50ea18b | Spectrum | Predicted GC-MS | (S)-10,16-Dihydroxyhexadecanoic 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 | splash10-0fk9-0090000000-465e7a338a58c2a3de1c | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-2290000000-9073cde6e77c8f10440e | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07bg-9540000000-7ddf031597711d9586f0 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kr-0090000000-ac8fa3ff7d152e1fa5b3 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-1190000000-e325664d06a440678057 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9540000000-222e6592a223044f033c | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0190000000-67c90c18a24e681cd796 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uki-6980000000-81be362580046b5068ab | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-e9d2d3f3fd3cb3ccc0a6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-18e9d8e8ec7c021c5517 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-1090000000-37ade3e214aa7e62cf8c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mo-8970000000-b958bbb62074ba6a7c37 | 2021-09-25 | 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 | 441449 |
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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 | NNC77-J:NNC77-J |
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EAFUS ID | Not Available |
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Dr. Duke ID | 10,16-DIHYDROXY-HEXADECANOIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | C00007440 |
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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 | — 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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