Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 23:52:56 UTC |
---|
Update Date | 2021-09-26 22:56:12 UTC |
---|
HMDB ID | HMDB0246871 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 5,8,11,14-Icosatetraenoic Acid |
---|
Description | 5E,8Z,11Z,14Z-Eicosatetraenoic acid, also known as eicosa-5,8,11,14-tetraenoic acid or 5,8,11,14-20:4, 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 small amount of articles have been published on 5E,8Z,11Z,14Z-Eicosatetraenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,8,11,14-icosatetraenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,8,11,14-Icosatetraenoic Acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | CCCCCC=CCC=CCC=CCC=CCCCC(O)=O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22) |
---|
Synonyms | Value | Source |
---|
5,8,11,14-20:4 | ChEBI | 5,8,11,14-Eicosatetraenoic acid | ChEBI | 5,8,11,14-Eicosatetraenoic acids | ChEBI | 5,8,11,14-Icosatetraenoic acid | ChEBI | 5,8,11,14-Icosatetraenoic acids | ChEBI | C20:4, N-6,9,12,15 | ChEBI | Eicosa-5,8,11,14-tetraenoic acid | ChEBI | Eicosa-5,8,11,14-tetraenoic acids | ChEBI | Icosa-5,8,11,14-tetraenoic acids | ChEBI | 5,8,11,14-Eicosatetraenoate | Generator | 5,8,11,14-Icosatetraenoate | Generator | Eicosa-5,8,11,14-tetraenoate | Generator | 5E,8Z,11Z,14Z-Eicosatetraenoate | Generator | Icosa-5,8,11,14-tetraenoate | HMDB |
|
---|
Chemical Formula | C20H32O2 |
---|
Average Molecular Weight | 304.474 |
---|
Monoisotopic Molecular Weight | 304.24023027 |
---|
IUPAC Name | icosa-5,8,11,14-tetraenoic acid |
---|
Traditional Name | 5,8,11,14-icosatetraenoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCC=CCC=CCC=CCC=CCCCC(O)=O |
---|
InChI Identifier | InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22) |
---|
InChI Key | YZXBAPSDXZZRGB-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acids and conjugates |
---|
Direct Parent | Long-chain fatty acids |
---|
Alternative Parents | |
---|
Substituents | - Long-chain fatty acid
- Unsaturated 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
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
5,8,11,14-Icosatetraenoic Acid,1TMS,isomer #1 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C | 2368.7 | Semi standard non polar | 33892256 | 5,8,11,14-Icosatetraenoic Acid,1TMS,isomer #1 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C | 2345.8 | Standard non polar | 33892256 | 5,8,11,14-Icosatetraenoic Acid,1TMS,isomer #1 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C | 2537.2 | Standard polar | 33892256 | 5,8,11,14-Icosatetraenoic Acid,1TBDMS,isomer #1 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C(C)(C)C | 2615.7 | Semi standard non polar | 33892256 | 5,8,11,14-Icosatetraenoic Acid,1TBDMS,isomer #1 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C(C)(C)C | 2549.9 | Standard non polar | 33892256 | 5,8,11,14-Icosatetraenoic Acid,1TBDMS,isomer #1 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[Si](C)(C)C(C)(C)C | 2565.3 | Standard polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 5,8,11,14-Icosatetraenoic Acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-7390000000-fdb5e43fc0d0b297b93c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,8,11,14-Icosatetraenoic Acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,8,11,14-Icosatetraenoic Acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8,11,14-Icosatetraenoic Acid 10V, Positive-QTOF | splash10-0a4r-3696000000-fac338f07343ba79c461 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8,11,14-Icosatetraenoic Acid 20V, Positive-QTOF | splash10-008c-6920000000-b3db7333dbb8d5ffd163 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8,11,14-Icosatetraenoic Acid 40V, Positive-QTOF | splash10-05nf-9400000000-cf0b801f97b61f93efec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8,11,14-Icosatetraenoic Acid 10V, Negative-QTOF | splash10-0udi-0019000000-e301ae96559ee65daa0e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8,11,14-Icosatetraenoic Acid 20V, Negative-QTOF | splash10-0udr-1069000000-e1a091f86308248b51d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,8,11,14-Icosatetraenoic Acid 40V, Negative-QTOF | splash10-006x-9220000000-b438233576b843156a7b | 2021-10-12 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 226 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 231 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 36306 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
|
---|