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 17:39:51 UTC |
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Update Date | 2022-03-07 02:52:45 UTC |
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HMDB ID | HMDB0030921 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (R)-14-Methyloxacyclotetradecan-2-one |
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Description | (R)-14-Methyloxacyclotetradecan-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. Thus, (R)-14-methyloxacyclotetradecan-2-one is considered to be a fatty ester. Based on a literature review very few articles have been published on (R)-14-Methyloxacyclotetradecan-2-one. |
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Structure | InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h13H,2-12H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C14H26O2 |
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Average Molecular Weight | 226.355 |
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Monoisotopic Molecular Weight | 226.193280076 |
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IUPAC Name | 14-methyl-1-oxacyclotetradecan-2-one |
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Traditional Name | 14-methyl-1-oxacyclotetradecan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC1CCCCCCCCCCCC(=O)O1 |
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InChI Identifier | InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h13H,2-12H2,1H3 |
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InChI Key | FGDBANZBXSVCEG-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 | |
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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 | 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 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 - (R)-14-Methyloxacyclotetradecan-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-0090000000-afa21681b5a936d0906b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-14-Methyloxacyclotetradecan-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 - (R)-14-Methyloxacyclotetradecan-2-one 10V, Positive-QTOF | splash10-004i-0490000000-efcf9f6d0233b3913ec8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 20V, Positive-QTOF | splash10-005i-0920000000-675a2e64c76023ee281c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 40V, Positive-QTOF | splash10-0ced-9800000000-9dd31f32f711fc31417b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 10V, Negative-QTOF | splash10-004i-0290000000-6c6488941728db587e63 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 20V, Negative-QTOF | splash10-0059-4930000000-a43180dd197e4915e842 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 40V, Negative-QTOF | splash10-0a4l-9700000000-e464aea5fa620385965a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 10V, Positive-QTOF | splash10-004i-0090000000-4933a6912d9c3133e602 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 20V, Positive-QTOF | splash10-004i-0090000000-36234818c2ff668f6d93 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 40V, Positive-QTOF | splash10-01t9-0090000000-f5702a5cda0b67494aff | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 10V, Negative-QTOF | splash10-004i-0090000000-7e001ca2a7ed11da2929 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 20V, Negative-QTOF | splash10-004i-0090000000-7e001ca2a7ed11da2929 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-14-Methyloxacyclotetradecan-2-one 40V, Negative-QTOF | splash10-0a4i-0190000000-5b854ed0f7324a157a2f | 2021-09-22 | 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 | FDB002887 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 473077 |
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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 | 543405 |
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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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