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 22:59:05 UTC |
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Update Date | 2023-02-21 17:26:00 UTC |
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HMDB ID | HMDB0037727 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Furfuryl pentanoate |
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Description | Furfuryl pentanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Furfuryl pentanoate. |
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Structure | InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3 |
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Synonyms | Value | Source |
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Furfuryl pentanoic acid | Generator | 2-Furanylmethyl pentanoate | HMDB | 2-Furfuryl pentanoate | HMDB | 2-Furylmethyl pentanoate | HMDB | alpha-Furfuryl pentanoate | HMDB | FEMA 3397 | HMDB | Furfuryl valerate | HMDB | Pentanoic acid, 2-furanylmethyl ester | HMDB |
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Chemical Formula | C10H14O3 |
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Average Molecular Weight | 182.2164 |
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Monoisotopic Molecular Weight | 182.094294314 |
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IUPAC Name | furan-2-ylmethyl pentanoate |
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Traditional Name | furan-2-ylmethyl pentanoate |
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CAS Registry Number | 36701-01-6 |
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SMILES | CCCCC(=O)OCC1=CC=CO1 |
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InChI Identifier | InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3 |
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InChI Key | HRYAVTBTUKVHBU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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 acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Heteroaromatic compound
- Furan
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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Physiological effect | |
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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 | |
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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 IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Furfuryl pentanoate EI-B (Non-derivatized) | splash10-001i-9000000000-365968241922b1cc5499 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Furfuryl pentanoate EI-B (Non-derivatized) | splash10-001i-9000000000-365968241922b1cc5499 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Furfuryl pentanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-08e192fe0d9baae398ea | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Furfuryl pentanoate 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 - Furfuryl pentanoate 10V, Positive-QTOF | splash10-001i-2900000000-b3e15acbac313082d5d1 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 20V, Positive-QTOF | splash10-001m-9400000000-88b1ac39403cf448ddb1 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 40V, Positive-QTOF | splash10-052f-9000000000-81ea31953fd0501b86ff | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 10V, Negative-QTOF | splash10-001i-2900000000-ec18d8c072f9a183802f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 20V, Negative-QTOF | splash10-001j-9700000000-7bec93dec727afde74d2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 40V, Negative-QTOF | splash10-014j-9100000000-fc86769e6143f2730d45 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 10V, Negative-QTOF | splash10-000t-9300000000-b8fa8974948c9d413e46 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 20V, Negative-QTOF | splash10-00ls-9000000000-34a223f682bcb92eff14 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 40V, Negative-QTOF | splash10-02t9-9000000000-0bd4b5e9ca743c418dd6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 10V, Positive-QTOF | splash10-001u-9000000000-ffcad06febf3c9f58657 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 20V, Positive-QTOF | splash10-001i-9000000000-7d65b399c6fa8b553361 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furfuryl pentanoate 40V, Positive-QTOF | splash10-001i-9000000000-eab9b5fee7bd26016b74 | 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]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX 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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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 | FDB016857 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 55812 |
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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 | 61955 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | rw1023411 |
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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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