Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:59 UTC |
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Update date | 2019-11-26 03:14:34 UTC |
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Primary ID | FDB017267 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | delta-Tetradecalactone |
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Description | delta-Tetradecalactone belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Thus, delta-tetradecalactone is considered to be a fatty ester. delta-Tetradecalactone is a sweet, creamy, and dairy tasting compound. delta-Tetradecalactone has been detected, but not quantified in, several different foods, such as blackberries (Rubus), evergreen blackberries (Rubus laciniatus), fats and oils, and milk and milk products. This could make delta-tetradecalactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on delta-Tetradecalactone. |
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CAS Number | 2721-22-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C14H26O2 |
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IUPAC name | 6-nonyloxan-2-one |
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InChI Identifier | InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3 |
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InChI Key | SKQYTJLYRIFFCO-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCC1CCCC(=O)O1 |
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Average Molecular Weight | 226.355 |
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Monoisotopic Molecular Weight | 226.193280076 |
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Classification |
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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 | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | delta-Tetradecalactone, non-derivatized, GC-MS Spectrum | splash10-006y-9100000000-b53603437a251aaca7a3 | Spectrum | GC-MS | delta-Tetradecalactone, non-derivatized, GC-MS Spectrum | splash10-006y-9100000000-b53603437a251aaca7a3 | Spectrum | Predicted GC-MS | delta-Tetradecalactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03ka-9700000000-5fed2efc4a677929a5ab | Spectrum | Predicted GC-MS | delta-Tetradecalactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0590000000-fcea1b2538ecec56e99f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-3910000000-280fdb097a562ebcba21 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9300000000-b9f78c83b045d070902f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-0690000000-50615fd9b9d13aede992 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-4980000000-a4eab35ae29198d0b1f6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-a3e9731bf31e8cabb187 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-6390000000-c29ac2442410cdfec015 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9210000000-99fd0c83b22599166701 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9100000000-b6d79fc0ee3424e9cbb4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-7e001ca2a7ed11da2929 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1390000000-ea1cdc6c7fe544c17a92 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056v-5900000000-0b0af450670063bd7f5c | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 453840 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 520296 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB38056 |
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CRC / DFC (Dictionary of Food Compounds) ID | KWX43-B:KWX45-D |
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EAFUS ID | 3621 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1029461 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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