Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:10:54 UTC |
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Update date | 2019-11-26 03:21:02 UTC |
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Primary ID | FDB022252 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phytanic acid |
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Description | A 20-carbon branched chain fatty acid, Phytanic acid is present in animal (primarily herbivores or omnivores) tissues where it may be derived from the chlorophyll in consumed plant material. Phytanic acid derives from the corresponding alcohol, phytol, and is ultimately oxidized into pristanic acid. In phytanic acid storage disease (Refsum disease) this lipid may comprise as much as 30% of the total fatty acids in plasma. These high levels in Refsum disease (a neurological disorder) are due to a phytanic acid alpha-hydroxylase deficiency.; A 20-carbon branched chain fatty acid. In phytanic acid storage disease (Refsum disease) this lipid may comprise as much as 30% of the total fatty acids of the plasma. This is due to a phytanic acid alpha-hydroxylase deficiency. [HMDB] |
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CAS Number | 14721-66-5 |
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Structure | |
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Synonyms | Synonym | Source |
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3,7,11,15-Tetramethyl hexadecanoic acid | ChEBI | 3,7,11,15-Tetramethyl-hexadecanoic acid | ChEBI | 3,7,11,15-Tetramethyl-hexadecansaeure | ChEBI | 3,7,11,15-Tetramethylhexadecanoic acid | Kegg | 3,7,11,15-Tetramethyl hexadecanoate | Generator | 3,7,11,15-Tetramethyl-hexadecanoate | Generator | 3,7,11,15-Tetramethylhexadecanoate | Generator | Phytanate | Generator | 3,7,11,15-Tetramethylhexadecoanoate | HMDB | 3,7,11,15-Tetramethylhexadecoanoic acid | HMDB | Phytanoate | HMDB | Phytanoic acid | HMDB | Acid, phytanic | HMDB | 3,7,11,15-tetramethylhexadecoanoate | hmdb | 3,7,11,15-tetramethylhexadecoanoic acid | hmdb |
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Predicted Properties | |
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Chemical Formula | C20H40O2 |
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IUPAC name | 3,7,11,15-tetramethylhexadecanoic acid |
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InChI Identifier | InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22) |
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InChI Key | RLCKHJSFHOZMDR-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O |
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Average Molecular Weight | 312.5304 |
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Monoisotopic Molecular Weight | 312.302830524 |
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Classification |
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Description | Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Acyclic diterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic diterpenoid
- Long-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Fatty acyl
- 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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Physiological effect | Health effect: |
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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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Foods | Dairy products Meats: |
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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 | Solid | |
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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 | Phytanic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9780000000-d08f456f5acb304b7ea2 | Spectrum | Predicted GC-MS | Phytanic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00y0-9443000000-5bbc79ddca11ee15c346 | Spectrum | Predicted GC-MS | Phytanic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Phytanic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-03di-0009000000-1344b5ce122597753d72 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00e9-9000000000-d058ed1cd7bf2496d801 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-01b9-9000000000-b91cf96bf3e1ed9907c9 | 2012-07-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0192000000-404c7c552fbd445291f4 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00mk-4790000000-c4c72f2a0388e83c4d50 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9720000000-e2429e81001f3469126a | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0089000000-e67aa3a53cb223588ace | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02tc-1094000000-c8ba97412b0185f5a5b3 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-8590000000-02e2e52e9c0e6f20a064 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-849ba1e3311607445182 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0029000000-1d86a3df25ae3d6f62b5 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06r6-8393000000-8564c0781362b5ca2da4 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-4569000000-0ae84af33d4a6cee1563 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06y9-9720000000-8d0e05ef1818d392c4fb | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-19bc307031b7da7b3414 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 25001 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C01607 |
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Pubchem Compound ID | 26840 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16285 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00801 |
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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 | Not Available |
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BIGG ID | 37991 |
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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 | Phytanic acid |
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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 | Name | SMPDB Link | KEGG Link |
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Oxidation of Branched Chain Fatty Acids | SMP00030 | Not Available | Phytanic Acid Peroxisomal Oxidation | SMP00450 | 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 | |
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