Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:45:47 UTC |
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Update date | 2019-11-26 03:21:29 UTC |
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Primary ID | FDB028836 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 8-Methylnonenoate |
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Description | 8-methyl-nonenoic acid is a fatty acid derivative from leucine/valine pathway.8-methyl-nonenoic acid plays a crucial role in determining the efficacy of capsaicin levels.It was evident that significantly high capsaicin was produced when 8-methyl-nonenoic acid was supplied individually and in combination with vanillylamine. This suggests that 8-methyl-nonenoic acid is very close in pathway, leading to capsaicin biosynthesis, and although vanillylamine is present in abundance, the quantity of 8-methyl-nonenoic acid determines the pungency in placental tissues of Capsicum. [HMDB]. 8-Methylnonenoate is found in many foods, some of which are peanut, groundcherry, chinese cinnamon, and mamey sapote. |
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CAS Number | 59320-77-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H18O2 |
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IUPAC name | (6E)-8-methylnon-6-enoic acid |
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InChI Identifier | InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+ |
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InChI Key | OCALSPDXYQHUHA-FNORWQNLSA-N |
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Isomeric SMILES | CC(C)\C=C\CCCCC(O)=O |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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Classification |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 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 | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Unsaturated 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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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 |
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Physico-Chemical Properties - Experimental | |
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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 | 8-Methylnonenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-053f-9200000000-688e28fa975ee705c9f3 | Spectrum | Predicted GC-MS | 8-Methylnonenoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0110-9300000000-940dc382a5903594359f | Spectrum | Predicted GC-MS | 8-Methylnonenoate, 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 | splash10-0udi-0900000000-fda65778db4ffca5f363 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pdi-6900000000-269bd29f2cd6f639795d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9000000000-a320e46dd54d7957025c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-261549081e16976cd451 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gdi-0900000000-029b1cb6cba53ed43aa3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9300000000-c0aeae4ae4b6da7882b3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-07cs-9500000000-c76d53851ff80243790c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05o0-9100000000-b9f9406d227fe6a73b3d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0apl-9000000000-6fd8bfd1796fa825d4b2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-ef825f3c5eff799afbfc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-1900000000-1fcdeeb0832b0ba425dd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-b081311f7328140744d6 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4517892 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C18202 |
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Pubchem Compound ID | 5365959 |
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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 | HMDB12183 |
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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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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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