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 18:28:36 UTC |
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Update Date | 2022-03-07 02:53:50 UTC |
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HMDB ID | HMDB0033719 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 10-Nonacosanone |
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Description | 10-Nonacosanone, also known as ginnone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 10-nonacosanone is considered to be an oxygenated hydrocarbon. 10-Nonacosanone has been detected, but not quantified in, a few different foods, such as brussel sprouts (Brassica oleracea var. gemmifera), fats and oils, and potatos (Solanum tuberosum). This could make 10-nonacosanone a potential biomarker for the consumption of these foods. 10-Nonacosanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 10-Nonacosanone. |
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Structure | CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3 |
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Synonyms | Value | Source |
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Ginnone | ChEBI | Celidonione | HMDB | Nonacosan-10-one | HMDB | Ginnon | PhytoBank |
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Chemical Formula | C29H58O |
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Average Molecular Weight | 422.7702 |
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Monoisotopic Molecular Weight | 422.448766478 |
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IUPAC Name | nonacosan-10-one |
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Traditional Name | ginnone |
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CAS Registry Number | 504-56-3 |
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SMILES | CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC |
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InChI Identifier | InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3 |
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InChI Key | ZPVRGRJHOPAZOE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 74 - 75 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 4.4e-08 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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10-Nonacosanone,1TMS,isomer #1 | CCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3191.0 | Semi standard non polar | 33892256 | 10-Nonacosanone,1TMS,isomer #1 | CCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3164.3 | Standard non polar | 33892256 | 10-Nonacosanone,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCC)O[Si](C)(C)C | 3192.5 | Semi standard non polar | 33892256 | 10-Nonacosanone,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCC)O[Si](C)(C)C | 3164.7 | Standard non polar | 33892256 | 10-Nonacosanone,1TBDMS,isomer #1 | CCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3482.7 | Semi standard non polar | 33892256 | 10-Nonacosanone,1TBDMS,isomer #1 | CCCCCCCCC=C(CCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3257.7 | Standard non polar | 33892256 | 10-Nonacosanone,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3483.1 | Semi standard non polar | 33892256 | 10-Nonacosanone,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCC=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3258.0 | Standard non polar | 33892256 |
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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 - 10-Nonacosanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-2495000000-9f2a9a9fecfb0d654b77 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10-Nonacosanone 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 - 10-Nonacosanone 10V, Positive-QTOF | splash10-00di-0011900000-725762bb5d5981a0a7dd | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 20V, Positive-QTOF | splash10-0l6s-2495200000-03190ccecc901ccd5772 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 40V, Positive-QTOF | splash10-0gbc-4496000000-95796ca86228eeb80cd2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 10V, Negative-QTOF | splash10-00di-0000900000-7e79da6cf1e3c61737c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 20V, Negative-QTOF | splash10-00di-0323900000-d2402b003a6483ada253 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 40V, Negative-QTOF | splash10-0a4i-9558200000-232a0497e2fa4ffd0585 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 10V, Positive-QTOF | splash10-0ab9-2000900000-2b9127e2c069244a77d5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 20V, Positive-QTOF | splash10-0a4i-9121600000-17554ea919e75aefa85e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 40V, Positive-QTOF | splash10-0a4l-9000000000-30fa61ac5e907d3ad74d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 10V, Negative-QTOF | splash10-00di-0000900000-c710084c5fae4eb906ad | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 20V, Negative-QTOF | splash10-00di-0000900000-40b1b9e60d0aeec51136 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Nonacosanone 40V, Negative-QTOF | splash10-0hvl-1219200000-6adb20a7c11b49a2d80a | 2021-09-25 | Wishart Lab | View Spectrum |
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