Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:40:45 UTC |
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Update Date | 2023-02-21 17:19:52 UTC |
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HMDB ID | HMDB0031062 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (Z)-3-Methyl-3-decenoic acid |
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Description | (Z)-3-Methyl-3-decenoic acid, also known as (3Z)-3-methyldec-3-enoate, 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. Based on a literature review a small amount of articles have been published on (Z)-3-Methyl-3-decenoic acid. |
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Structure | InChI=1S/C11H20O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h8H,3-7,9H2,1-2H3,(H,12,13)/b10-8- |
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Synonyms | Value | Source |
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(Z)-3-Methyl-3-decenoate | Generator | (3Z)-3-Methyldec-3-enoate | HMDB |
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Chemical Formula | C11H20O2 |
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Average Molecular Weight | 184.2753 |
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Monoisotopic Molecular Weight | 184.146329884 |
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IUPAC Name | (3Z)-3-methyldec-3-enoic acid |
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Traditional Name | (3Z)-3-methyldec-3-enoic acid |
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CAS Registry Number | 22882-87-7 |
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SMILES | CCCCCC\C=C(\C)CC(O)=O |
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InChI Identifier | InChI=1S/C11H20O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h8H,3-7,9H2,1-2H3,(H,12,13)/b10-8- |
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InChI Key | AMLVNNDHFHTSBV-NTMALXAHSA-N |
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Chemical Taxonomy |
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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 | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-3-Methyl-3-decenoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-06tu-9400000000-7a4f67786396066d314b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-3-Methyl-3-decenoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0109-9400000000-00ca7c0f0bde02aedf09 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-3-Methyl-3-decenoic 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 10V, Positive-QTOF | splash10-00kr-1900000000-f9130638113fccd1e359 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 20V, Positive-QTOF | splash10-000i-6900000000-e6113c2dad4db0aa0a70 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 40V, Positive-QTOF | splash10-052f-9000000000-ece2f886ed4874088cfe | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 10V, Negative-QTOF | splash10-001r-0900000000-fa23ebbaeccce5d45054 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 20V, Negative-QTOF | splash10-001r-1900000000-e9a27e31786ab9cb43dd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 40V, Negative-QTOF | splash10-0abl-9500000000-554d609781ce47079c51 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 10V, Positive-QTOF | splash10-05nb-9200000000-a2a8ba3e7bbb17eab484 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 20V, Positive-QTOF | splash10-066r-9000000000-74e6e8880e89ef0e9576 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 40V, Positive-QTOF | splash10-0aou-9000000000-69cee40e2ee65be0c735 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 10V, Negative-QTOF | splash10-00lr-0900000000-7ac162d847c0175170de | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 20V, Negative-QTOF | splash10-00lr-1900000000-c393066405edb52e9a62 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Methyl-3-decenoic acid 40V, Negative-QTOF | splash10-052f-9100000000-3cbbbd85abecd6d7ce51 | 2021-09-23 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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