Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:38 UTC |
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Update date | 2020-04-21 18:02:58 UTC |
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Primary ID | FDB003045 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Hexacosanoic acid |
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Description | Cerate consists essentially of wax (for which resin or spermaceti is sometimes substituted) mixed with oil, lard, and various medicinal ingredients. The cerate (formerly called simply cerate) of the United States Pharmacopoeia is a mixture of three parts of white wax and seven parts of lard.; Cerate is an unctuous preparation for external application, of a consistency intermediate between that of an ointment and a plaster, so that it can be spread upon cloth without the use of heat, but does not melt when applied to the skin.; X-linked adrenoleukodystrophy (X-ALD) is a peroxisomal disorder biochemically characterized by the accumulation of very long chain fatty acids (VLCFA), particularly hexacosanoic acid (C(26:0)) and tetracosanoic acid (C(24:0)), in tissues and biological fluids. (PMID 16750542). Hexacosanoic acid is found in many foods, some of which are fig, mung bean, cottonseed, and flaxseed. |
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CAS Number | 506-46-7 |
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Structure | |
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Synonyms | Synonym | Source |
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C26:0 | ChEBI | Ceratinic acid | ChEBI | Ceric acid | ChEBI | Cerinic acid | ChEBI | Cerotic acid | ChEBI | Cerotinic acid | ChEBI | Cerylic acid | ChEBI | CH3-[CH2]24-COOH | ChEBI | Hexacosansaeure | ChEBI | Hexacosoic acid | ChEBI | Hexaeicosanoic acid | ChEBI | N-C26:0 | ChEBI | N-Hexacosanoic acid | ChEBI | Ceratinate | Generator | Cerate | Generator | Cerinate | Generator | Cerotate | Generator | Cerotinate | Generator | Cerylate | Generator | Hexacosoate | Generator | Hexaeicosanoate | Generator | N-Hexacosanoate | Generator | Hexacosanoate | Generator | Hexacosanoate (N-C26:0) | HMDB | Hexacosanoic acid | PhytoBank | FA(26:0) | PhytoBank | Cerotic acid (6CI,7CI) | biospider | EB 82B | db_source | Hexacosanic acid | biospider | hexacosanoate (n-C26:0) | biospider | Hexacosanoic acid (8CI,9CI) | biospider | N-hexacosanoate | biospider | N-hexacosanoic acid | biospider |
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Predicted Properties | |
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Chemical Formula | C26H52O2 |
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IUPAC name | hexacosanoic acid |
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InChI Identifier | InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) |
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InChI Key | XMHIUKTWLZUKEX-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O |
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Average Molecular Weight | 396.6899 |
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Monoisotopic Molecular Weight | 396.396730908 |
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Classification |
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Description | Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 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 | Very long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Very long-chain 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 - 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 | C 78.72%; H 13.21%; O 8.07% | DFC |
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Melting Point | Mp 88-89° | DFC |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0597-9201000000-41113a5b904c5db7332d | 2014-09-20 | View Spectrum | GC-MS | Hexacosanoic acid, 1 TMS, GC-MS Spectrum | splash10-0159-2900100000-dc0324482e5853e76290 | Spectrum | GC-MS | Hexacosanoic acid, non-derivatized, GC-MS Spectrum | splash10-0159-2900100000-dc0324482e5853e76290 | Spectrum | GC-MS | Hexacosanoic acid, non-derivatized, GC-MS Spectrum | splash10-0159-2900100000-dc0324482e5853e76290 | Spectrum | GC-MS | Hexacosanoic acid, non-derivatized, GC-MS Spectrum | splash10-0159-1900000000-9d83fa08f63878dd9794 | Spectrum | Predicted GC-MS | Hexacosanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-8890000000-a358b076f9e4d3b08976 | Spectrum | Predicted GC-MS | Hexacosanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fmr-9550000000-f90d4cc6a83ff8e16245 | Spectrum | Predicted GC-MS | Hexacosanoic 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a4j-0109000000-bc2c74027165503fd92f | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0pb9-2193000000-cf0ac4a96f99022c7b3a | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0w30-6096000000-65025824de97c5fb5ff7 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 27V, negative | splash10-00lr-0009000000-998e2947790abd467bc7 | 2020-07-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0009000000-bd3c909a0431684b20e7 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ug1-3439000000-ca5336c838aa14069626 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-6974000000-93ebd8f603ed3f48dd9d | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-50e9c7751bdac41b78c8 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-0009000000-fdc9aa019c323235312e | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9113000000-af814ec2317a697df1a0 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-87ff11014d638fb7aedd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002b-1009000000-28b98f74e9fa6d052c38 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9003000000-9b4d6e9900769e9411a5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-2009000000-459e9bac675c0081de3d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056s-7039000000-16142145274003e6395d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9010000000-33f6f730f4cbdee5a975 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 10037 |
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ChEMBL ID | CHEMBL464787 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10469 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 31009 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB02356 |
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CRC / DFC (Dictionary of Food Compounds) ID | CQC83-M:CQC83-M |
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EAFUS ID | Not Available |
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Dr. Duke ID | HEXACOSANOIC-ACID|CEROTIC-ACID|CEROTINIC-ACID |
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BIGG ID | 1459812 |
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KNApSAcK ID | C00035114 |
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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 | Cerate |
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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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Beta Oxidation of Very Long Chain Fatty Acids | SMP00052 | map01040 |
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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).
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