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 22:52:57 UTC |
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Update Date | 2023-02-21 17:25:54 UTC |
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HMDB ID | HMDB0037632 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-Tetrahydro-3-pentyl-2H-pyran-2-one |
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Description | xi-Tetrahydro-3-pentyl-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. xi-Tetrahydro-3-pentyl-2H-pyran-2-one has been detected, but not quantified in, fruits. This could make XI-tetrahydro-3-pentyl-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-Tetrahydro-3-pentyl-2H-pyran-2-one. |
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Structure | InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H18O2 |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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IUPAC Name | 3-pentyloxan-2-one |
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Traditional Name | 3-pentyloxan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1CCCOC1=O |
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InChI Identifier | InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3 |
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InChI Key | GYSLAGLXKCQGLV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Delta valerolactones |
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Direct Parent | Delta valerolactones |
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Alternative Parents | |
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Substituents | - Delta_valerolactone
- Delta valerolactone
- Oxane
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | Not Available |
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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 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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Predicted GC-MS | Predicted GC-MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9400000000-61c158119d0e363e9c98 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 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 - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 10V, Positive-QTOF | splash10-00di-1900000000-395cb07d950fe990a978 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 20V, Positive-QTOF | splash10-00fr-8900000000-ac5d6d592f5770d2aa2f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 40V, Positive-QTOF | splash10-052f-9000000000-987bdda92c1ec7e8656b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 10V, Negative-QTOF | splash10-014i-0900000000-86862c2b150532e3a85e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 20V, Negative-QTOF | splash10-014i-2900000000-45641afd55891964c6b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 40V, Negative-QTOF | splash10-052f-9400000000-36b6d5f66e6f665facc9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 10V, Negative-QTOF | splash10-014i-0900000000-efbd93a1a83feefc94df | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 20V, Negative-QTOF | splash10-014i-1900000000-1abbd193ba343361b697 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 40V, Negative-QTOF | splash10-014i-6900000000-d3ebb1e5c82640ba8924 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 10V, Positive-QTOF | splash10-00dl-9400000000-fc0a25fd17a5eef0326f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 20V, Positive-QTOF | splash10-052f-9100000000-8e0eebffee4e9cb540ab | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-Tetrahydro-3-pentyl-2H-pyran-2-one 40V, Positive-QTOF | splash10-052f-9100000000-6cd0c07d9e1acfe6b904 | 2021-09-24 | 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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| 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 | FDB016748 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 109613 |
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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 | 122977 |
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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 | 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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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