Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:58:43 UTC |
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Update Date | 2022-03-07 02:56:13 UTC |
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HMDB ID | HMDB0039497 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dihydrowyerol |
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Description | Dihydrowyerol 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 Dihydrowyerol. |
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Structure | CCCCC#CC(O)C1=CC=C(O1)\C=C/C(=O)OC InChI=1S/C15H18O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11,13,16H,3-5H2,1-2H3/b11-9- |
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Synonyms | Value | Source |
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Methyl (2Z)-3-[5-(1-hydroxyhept-2-yn-1-yl)furan-2-yl]prop-2-enoic acid | HMDB |
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Chemical Formula | C15H18O4 |
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Average Molecular Weight | 262.301 |
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Monoisotopic Molecular Weight | 262.120509064 |
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IUPAC Name | methyl (2Z)-3-[5-(1-hydroxyhept-2-yn-1-yl)furan-2-yl]prop-2-enoate |
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Traditional Name | methyl (2Z)-3-[5-(1-hydroxyhept-2-yn-1-yl)furan-2-yl]prop-2-enoate |
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CAS Registry Number | 70711-58-9 |
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SMILES | CCCCC#CC(O)C1=CC=C(O1)\C=C/C(=O)OC |
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InChI Identifier | InChI=1S/C15H18O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11,13,16H,3-5H2,1-2H3/b11-9- |
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InChI Key | LQJHQXFOPADMRA-LUAWRHEFSA-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
- Fatty alcohol
- Fatty acid ester
- Hydroxy fatty acid
- Furan
- Heteroaromatic compound
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Aromatic alcohol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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Not Available | Not Available |
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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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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 - Dihydrowyerol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03l4-6980000000-a7639c76bc1200ce8823 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydrowyerol GC-MS (1 TMS) - 70eV, Positive | splash10-0fk9-9153000000-0f241e00786115772337 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydrowyerol 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 - Dihydrowyerol 10V, Positive-QTOF | splash10-03e9-0090000000-07022d35de9f7ce5ff5d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 20V, Positive-QTOF | splash10-0540-9620000000-1f509d6e1cf5beef1b6f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 40V, Positive-QTOF | splash10-0pi3-9400000000-32a417e98c037e1bba9a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 10V, Negative-QTOF | splash10-03di-1290000000-f9ce959a05f65cdebdbb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 20V, Negative-QTOF | splash10-03gi-4960000000-2d03d8e7fe3ecdf7988c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 40V, Negative-QTOF | splash10-0avm-5900000000-702813a56eba7b8d8df1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 10V, Positive-QTOF | splash10-03di-2490000000-c4695806575a9aad230b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 20V, Positive-QTOF | splash10-0fe0-4960000000-d0a4a27e58df87eeccfd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 40V, Positive-QTOF | splash10-000f-9200000000-69a1f11a182069d3fd06 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 10V, Negative-QTOF | splash10-01p9-0970000000-c4da58fec6948db375f4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 20V, Negative-QTOF | splash10-06rf-6940000000-d6c492a7748ac2f00a4f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydrowyerol 40V, Negative-QTOF | splash10-00kf-9300000000-05bd2f62112efaf5fb2b | 2021-09-23 | Wishart Lab | View Spectrum |
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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 | FDB019104 |
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KNApSAcK ID | C00054427 |
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Chemspider ID | 35014811 |
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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 | 131752662 |
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PDB ID | Not Available |
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ChEBI ID | 174464 |
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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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