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 | 2020-09-17 15:38:39 UTC |
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Primary ID | FDB003049 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Hexadecanedioic acid |
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Description | Hexadecanedioic acid, also known as 1,16-hexadecanedioate or thapsic acid, 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. Based on a literature review a significant number of articles have been published on Hexadecanedioic acid. |
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CAS Number | 505-54-4 |
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Structure | |
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Synonyms | Synonym | Source |
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1,14-Tetradecanedicarboxylic acid | ChEBI | 1,16-Hexadecanedioic acid | ChEBI | Thapsic acid | ChEBI | 1,14-Tetradecanedicarboxylate | Generator | 1,16-Hexadecanedioate | Generator | Thapsate | Generator | Hexadecanedioate | Generator | Α,ω-tetrαdecαnedicαrboxylαte | HMDB | N-Tetradecane-ω,ω'-dicarboxylate | HMDB | N-Tetradecane-ω,ω'-dicarboxylic acid | HMDB | alpha,Omega-tetradecanedicarboxylic acid | HMDB | N-Tetradecane-omega,omega'-dicarboxylic acid | HMDB | N-Tetradecane-ω,ω’-dicarboxylic acid | HMDB | Α,ω-tetradecanedicarboxylic acid | HMDB | Hexadecanedioic acid | MeSH | 1, 14-Tetradecanedicarboxylic acid | biospider | A,w-tetradecanedicarboxylate | biospider | A,w-tetradecanedicarboxylic acid | biospider | Hexadecane-1, 16-dioic acid | biospider | Hexadecane-1,16-dioic acid | biospider | Hexadecanedioic | biospider | N-tetradecane-.omega.,.omega.'-dicarboxylic acid | biospider | N-tetradecane-omega,omega'-dicarboxylic acid | biospider | N-tetradecane-w,w'-dicarboxylate | biospider | N-tetradecane-w,w'-dicarboxylic acid | biospider |
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Predicted Properties | |
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Chemical Formula | C16H30O4 |
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IUPAC name | hexadecanedioic acid |
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InChI Identifier | InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20) |
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InChI Key | QQHJDPROMQRDLA-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)CCCCCCCCCCCCCCC(O)=O |
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Average Molecular Weight | 286.407 |
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Monoisotopic Molecular Weight | 286.214409448 |
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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
- Dicarboxylic 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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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: |
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Physico-Chemical Properties |
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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 67.10%; H 10.56%; O 22.34% | DFC |
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Melting Point | Mp 126° | 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) | splash10-01ow-9210000000-ae9c39d4b07c3e8cb742 | 2015-03-01 | View Spectrum | Predicted GC-MS | Hexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-07do-2940000000-8c28631b1022d3318936 | Spectrum | Predicted GC-MS | Hexadecanedioic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0109-7691100000-587f0a395c2991f76096 | Spectrum | Predicted GC-MS | Hexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Hexadecanedioic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Hexadecanedioic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Hexadecanedioic acid, TBDMS_2_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, Negative (Annotated) | splash10-000i-0090000000-2311edb5a21bc7c11854 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated) | splash10-01b9-0090000000-29b1e4612ce1b89fe132 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated) | splash10-0a4i-9000000000-cb4b2bb791cf66c26ad1 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - n/a 20V, positive | splash10-014r-0490000000-dacc672eeb75f850682b | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 2V, positive | splash10-014i-0090000000-9e4148fba4082bf62e1e | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 4V, positive | splash10-014i-2590000000-8bc2ce9bfb76d9bb26b7 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 5V, positive | splash10-066s-4950000000-47159163bf80115de8b2 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 7V, positive | splash10-053b-6920000000-8a0094cbb6f9d1650566 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 9V, positive | splash10-0012-8910000000-2a109bc90ccab90ea68b | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 10V, positive | splash10-00l2-9700000000-d514011d0869df067d52 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 12V, positive | splash10-05o1-9500000000-983b1d8b6bb3f3f63b35 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 13V, positive | splash10-015a-9300000000-69f141c415f5b32f3403 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 14V, positive | splash10-067j-9200000000-7b8fa454eb425f3e106e | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 18V, positive | splash10-067i-9100000000-a8b8484850ff331b59c4 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 22V, positive | splash10-067i-9000000000-2d72212014cb905b53ba | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 27V, positive | splash10-066r-9000000000-5f4d3971357b080285ef | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 33V, positive | splash10-0aor-9000000000-1f5e11f8710cbd1da2c2 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 39V, positive | splash10-0ar0-9100000000-203172aa59c73e588123 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 49V, positive | splash10-0ar0-9200000000-2f3b6e1eff5a4c95e99b | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-0090000000-21fd3982c0181bc06670 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014u-0390000000-67df6952912c86a0cd98 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001j-5900000000-ff60e3a81da2e330db67 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-6c700a9c0357a7d235a8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-0090000000-fb79a4abfe50390ddb88 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9140000000-7aba6aa5bd7692dcc532 | 2017-09-01 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, DMSO-d6, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 10027 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C19615 |
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Pubchem Compound ID | 10459 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 200634 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00672 |
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CRC / DFC (Dictionary of Food Compounds) ID | CQD34-D:CQD34-D |
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EAFUS ID | Not Available |
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Dr. Duke ID | HEXADECANEDIOIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | C00007429 |
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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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