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 17:39:59 UTC |
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Update Date | 2022-03-07 02:52:45 UTC |
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HMDB ID | HMDB0030946 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (2E,11Z)-Wyerone acid |
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Description | (2E,11Z)-Wyerone acid belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. Based on a literature review a small amount of articles have been published on (2E,11Z)-Wyerone acid. |
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Structure | CC\C=C/C#CC(=O)C1=CC=C(O1)\C=C/C(O)=O InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8- |
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Synonyms | Value | Source |
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(2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoate | HMDB |
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Chemical Formula | C14H12O4 |
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Average Molecular Weight | 244.2427 |
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Monoisotopic Molecular Weight | 244.073558872 |
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IUPAC Name | (2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoic acid |
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Traditional Name | (2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC\C=C/C#CC(=O)C1=CC=C(O1)\C=C/C(O)=O |
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InChI Identifier | InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8- |
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InChI Key | ZLZFXXJOALTVDA-YHOGECKDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. |
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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 | Furanoid fatty acids |
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Alternative Parents | |
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Substituents | - Furanoid fatty acid
- Aryl ketone
- Furan
- Heteroaromatic compound
- Alpha,beta-unsaturated ketone
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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Spectra |
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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 - (2E,11Z)-Wyerone acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-1930000000-80ffc6c9056df3985ac7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2E,11Z)-Wyerone acid GC-MS (1 TMS) - 70eV, Positive | splash10-0fni-9853000000-6f5bbf69288fd7a46605 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2E,11Z)-Wyerone 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 - (2E,11Z)-Wyerone acid 10V, Positive-QTOF | splash10-002b-0290000000-1b5cae0b6292bd71f28d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 20V, Positive-QTOF | splash10-005j-6920000000-039155bd484317125ea2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 40V, Positive-QTOF | splash10-0fvl-9300000000-6b5685d2b4e1fb59134b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 10V, Negative-QTOF | splash10-0006-1490000000-50d0b0d622b9fb04a810 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 20V, Negative-QTOF | splash10-002g-4940000000-d466f031b16c755b2d33 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 40V, Negative-QTOF | splash10-0aou-9700000000-6c45af926edc6d70f843 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 10V, Positive-QTOF | splash10-0002-1290000000-eb733c9467de404fa16b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 20V, Positive-QTOF | splash10-0kg9-4940000000-598b00dc886e8b1d7180 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 40V, Positive-QTOF | splash10-002b-9300000000-3eef0f66a177eb69bebb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 10V, Negative-QTOF | splash10-0006-0390000000-bff68b9440cdda8d7f97 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 20V, Negative-QTOF | splash10-0007-9610000000-2dc0276f14dd2b32f8f4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,11Z)-Wyerone acid 40V, Negative-QTOF | splash10-0006-9100000000-166a7ab7f3d1342b6499 | 2021-09-23 | Wishart Lab | View Spectrum |
| Show more...
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB002923 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30776870 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131751103 |
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PDB ID | Not Available |
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ChEBI ID | 174257 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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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