Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 18:41:02 UTC |
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Update date | 2019-11-26 03:21:36 UTC |
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Primary ID | FDB030136 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate |
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Description | (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate, also known as 13s-hydroperoxy-9z,11e-octadecadienoic acid or 13(S)-hpode, belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Thus, (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate is considered to be an octadecanoid lipid molecule (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be synthesized from octadeca-9,11-dienoic acid (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can also be synthesized into pinellic acid and 13(S)-HPODE methyl ester (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be found in a number of food items such as lingonberry, lemon thyme, watermelon, and agave, which makes (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate a potential biomarker for the consumption of these food products (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be found primarily in blood. |
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CAS Number | 33964-75-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C18H32O4 |
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IUPAC name | (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid |
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InChI Identifier | InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1 |
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InChI Key | JDSRHVWSAMTSSN-IRQZEAMPSA-N |
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Isomeric SMILES | CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O |
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Average Molecular Weight | 312.4443 |
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Monoisotopic Molecular Weight | 312.230059512 |
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Classification |
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Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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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 | Lineolic acids and derivatives |
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Direct Parent | Lineolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Octadecanoid
- Long-chain fatty acid
- Hydroperoxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Allylic hydroperoxide
- Hydroperoxide
- Carboxylic acid derivative
- Alkyl hydroperoxide
- Carboxylic acid
- Peroxol
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | Industrial application: Biological role: |
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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 | Not Available | |
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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 | (9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00lv-5930000000-8cce9b35b53a054c4f06 | Spectrum | Predicted GC-MS | (9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00v0-9833000000-b058eeece5c0d35efc4d | Spectrum | Predicted GC-MS | (9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0192000000-8901325cb7e062b9df46 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fr2-4690000000-a7a0479469a6409a29c6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05g4-9520000000-94dc42e5d4d562d9e058 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0049000000-f858b43abe2e420068f4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01oy-2292000000-43fbe3658909492d215d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9340000000-9de0efa9f8357ac365c9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0029000000-6109e2991a8f70f9b092 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-1291000000-7a8262a60fa6aac089ac | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01vt-9180000000-ecc5c55edc141deff801 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01t9-0491000000-14168164306c962c44e2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01tj-2960000000-0d34e09e6afa84c664c0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5c-9300000000-e52ec41d50c5aa80e190 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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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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