Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:23:12 UTC |
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Update date | 2017-04-03 05:02:17 UTC |
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Primary ID | FDB027357 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 12-HEPE |
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Description | 12-HEPE is hydroxy derivative of 12-lipoxygenase metabolites of Eicosapentaenoic acid (EPA). 12S-HEPE participates in platelet-neutrophil interactions in a manner similar to 12S-HETE. It can also compete with endogenous arachidonic acid for 5-lipoxygenation in stimulated human neutrophils. By providing competing substrates for neutrophil 5-lipoxygenase, platelets might contribute to the antiinflammatory potential of dietary n-3 fatty acids through platelet-neutrophil interaction. ( PMID: 2116491) [HMDB] |
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CAS Number | 402-45-9 |
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Structure | |
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Synonyms | Synonym | Source |
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12-HEP | MeSH | 12-Hydroxy-5,8,10,14,17-eicospentaenoic acid | MeSH | 12-Hydroxyeicosapentaenoic acid | MeSH | 12-Hydroxy-5,8,10,14,17-eicospentaenoic acid, (e,Z,Z,Z,Z)-isomer | MeSH | (+-)-12-HEPE | ChEBI | (+-)-12-Hydroxy-5Z,8Z,10e,14Z,17Z-eicosapentaenoate | Generator | (+-)-12-Hydroxy-5Z,8Z,10e,14Z,17Z-eicosapentaenoic acid | ChEBI | (5Z,8Z,10e,14Z,17Z)-12-Hydroxyeicosa-5,8,10,14,17-pentaenoate | Generator | (5Z,8Z,10e,14Z,17Z)-12-Hydroxyeicosa-5,8,10,14,17-pentaenoic acid | ChEBI | 12-Hydroxy-5,8,10,14,17-eicosapentaenoate | hmdb | 12-Hydroxy-5,8,10,14,17-eicosapentaenoic acid | hmdb | 12-Hydroxy-5Z,8Z,10e,14Z,17Z-icosapentaenoate | Generator | 12-Hydroxy-5Z,8Z,10e,14Z,17Z-icosapentaenoic acid | ChEBI | 12-Hydroxyeicosapentaenoate | hmdb | 12-hydroxyicosa-(5Z,8Z,10E,14Z,17Z)-pentaenoate | hmdb | 12-hydroxyicosa-(5Z,8Z,10E,14Z,17Z)-pentaenoic acid | hmdb |
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Predicted Properties | |
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Chemical Formula | C20H30O3 |
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IUPAC name | 12-hydroxyicosa-5,8,10,14,17-pentaenoic acid |
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InChI Identifier | InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23) |
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InChI Key | MCRJLMXYVFDXLS-UHFFFAOYSA-N |
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Isomeric SMILES | CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O |
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Average Molecular Weight | 318.4504 |
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Monoisotopic Molecular Weight | 318.219494826 |
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Classification |
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Description | Belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds. |
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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 | Eicosanoids |
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Direct Parent | Hydroxyeicosapentaenoic acids |
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Alternative Parents | |
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Substituents | - Hydroxyeicosapentaenoic acid
- Long-chain fatty acid
- Hydroxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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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 | 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 | 12-HEPE, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0k97-4983000000-918f0c66f2bc78257380 | Spectrum | Predicted GC-MS | 12-HEPE, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 12-HEPE, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 12-HEPE, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 12-HEPE, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 12-HEPE, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 12-HEPE, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 12-HEPE, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-1339000000-8e216b71745a4b202d00 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zni-3921000000-e715df1e8281d220feea | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05po-9600000000-7c0ab94ee5781a6d90ee | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0029000000-45e47974262e9d7f8109 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-0696000000-d277c67355dc99ac6352 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abd-8590000000-793ec53939b4437ef22a | 2021-10-12 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8217157 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10041593 |
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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 | HMDB10202 |
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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 | Not Available |
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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 | 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 | |
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