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 01:59:33 UTC |
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Update Date | 2022-03-07 02:56:36 UTC |
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HMDB ID | HMDB0040451 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Oxacyclotetradecan-2-one |
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Description | Oxacyclotetradecan-2-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Oxacyclotetradecan-2-one has been detected, but not quantified in, a few different foods, such as fats and oils, fruits, and green vegetables. This could make oxacyclotetradecan-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oxacyclotetradecan-2-one. |
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Structure | InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2 |
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Synonyms | Value | Source |
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1,13-Tridecanolide | HMDB | 1-Oxacyclotetradecan-2-one | HMDB | 13-Tridecanolide | HMDB | tridecano-13-Lactone | HMDB | Tridecanoic acid, 13-hydroxy-, .mu.-lactone | HMDB | Tridecanoic acid, 13-hydroxy-, laquo muraquo -lactone | HMDB | Tridecanolactone | HMDB | Tridecanolide | HMDB |
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Chemical Formula | C13H24O2 |
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Average Molecular Weight | 212.3285 |
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Monoisotopic Molecular Weight | 212.177630012 |
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IUPAC Name | 1-oxacyclotetradecan-2-one |
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Traditional Name | 1-oxacyclotetradecan-2-one |
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CAS Registry Number | 1725-04-8 |
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SMILES | O=C1CCCCCCCCCCCCO1 |
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InChI Identifier | InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2 |
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InChI Key | IUDIJIVSWGWJNV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- 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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Not Available | Not Available |
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Physical Properties |
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State | Solid |
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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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Predicted GC-MS | Predicted GC-MS Spectrum - Oxacyclotetradecan-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-0090000000-7276004949edc434f62f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxacyclotetradecan-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Oxacyclotetradecan-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 - Oxacyclotetradecan-2-one 10V, Positive-QTOF | splash10-03di-0690000000-466442c3cbfb61c1dcd4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 20V, Positive-QTOF | splash10-03xs-4910000000-920df993895272c3dec7 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 40V, Positive-QTOF | splash10-0a4l-9700000000-eed4c95e6eaa95d90c3c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 10V, Negative-QTOF | splash10-03di-0290000000-d61de90ffc7e20922414 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 20V, Negative-QTOF | splash10-03xr-6940000000-153f21955acef4ecf5d8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 40V, Negative-QTOF | splash10-0a4l-8900000000-ddb1421d42606fb8c035 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 10V, Positive-QTOF | splash10-03di-0090000000-dd092a23304b58c05eca | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 20V, Positive-QTOF | splash10-03di-0290000000-364040ef9b98207c62a3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 40V, Positive-QTOF | splash10-03dm-0960000000-f7994c356ec797a845f6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 10V, Negative-QTOF | splash10-03di-0090000000-6219b5b890267ee5413f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 20V, Negative-QTOF | splash10-03di-0090000000-6219b5b890267ee5413f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxacyclotetradecan-2-one 40V, Negative-QTOF | splash10-0a4i-0090000000-d3b480b2b99cdb25385b | 2021-09-24 | 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 | FDB020204 |
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KNApSAcK ID | C00057140 |
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Chemspider ID | 14837 |
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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 | 15596 |
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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 | rw1627391 |
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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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