Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:34:16 UTC |
---|
Update Date | 2022-03-07 02:54:33 UTC |
---|
HMDB ID | HMDB0035562 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 5,7-Tetracosanedione |
---|
Description | 5,7-Tetracosanedione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 5,7-Tetracosanedione has been detected, but not quantified in, fats and oils. This could make 5,7-tetracosanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7-Tetracosanedione. |
---|
Structure | CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC InChI=1S/C24H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-6-4-2/h3-22H2,1-2H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C24H46O2 |
---|
Average Molecular Weight | 366.6208 |
---|
Monoisotopic Molecular Weight | 366.349780716 |
---|
IUPAC Name | tetracosane-5,7-dione |
---|
Traditional Name | tetracosane-5,7-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC |
---|
InChI Identifier | InChI=1S/C24H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-6-4-2/h3-22H2,1-2H3 |
---|
InChI Key | JUSCOPQPCVPZIJ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Beta-diketones |
---|
Alternative Parents | |
---|
Substituents | - 1,3-diketone
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
5,7-Tetracosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=CC(=O)CCCC)O[Si](C)(C)C | 2836.6 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=CC(=O)CCCC)O[Si](C)(C)C | 2743.2 | Standard non polar | 33892256 | 5,7-Tetracosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCC=C(CC(=O)CCCC)O[Si](C)(C)C | 2823.0 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCCC=C(CC(=O)CCCC)O[Si](C)(C)C | 2776.4 | Standard non polar | 33892256 | 5,7-Tetracosanedione,1TMS,isomer #3 | CCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 2822.0 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,1TMS,isomer #3 | CCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 2775.3 | Standard non polar | 33892256 | 5,7-Tetracosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCC(=O)C=C(CCCC)O[Si](C)(C)C | 2835.2 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCCC(=O)C=C(CCCC)O[Si](C)(C)C | 2746.8 | Standard non polar | 33892256 | 5,7-Tetracosanedione,2TMS,isomer #1 | CCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2926.2 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,2TMS,isomer #1 | CCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2846.2 | Standard non polar | 33892256 | 5,7-Tetracosanedione,2TMS,isomer #2 | CCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2912.7 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,2TMS,isomer #2 | CCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2849.1 | Standard non polar | 33892256 | 5,7-Tetracosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCC=C(C=C(CCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2915.9 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCCC=C(C=C(CCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2844.8 | Standard non polar | 33892256 | 5,7-Tetracosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=CC(=O)CCCC)O[Si](C)(C)C(C)(C)C | 3104.2 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=CC(=O)CCCC)O[Si](C)(C)C(C)(C)C | 2890.2 | Standard non polar | 33892256 | 5,7-Tetracosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCC=C(CC(=O)CCCC)O[Si](C)(C)C(C)(C)C | 3070.0 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCC=C(CC(=O)CCCC)O[Si](C)(C)C(C)(C)C | 2898.3 | Standard non polar | 33892256 | 5,7-Tetracosanedione,1TBDMS,isomer #3 | CCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3071.4 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,1TBDMS,isomer #3 | CCCC=C(CC(=O)CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2900.6 | Standard non polar | 33892256 | 5,7-Tetracosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCC(=O)C=C(CCCC)O[Si](C)(C)C(C)(C)C | 3097.3 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCCC(=O)C=C(CCCC)O[Si](C)(C)C(C)(C)C | 2892.5 | Standard non polar | 33892256 | 5,7-Tetracosanedione,2TBDMS,isomer #1 | CCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3470.6 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,2TBDMS,isomer #1 | CCCC=C(C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3153.5 | Standard non polar | 33892256 | 5,7-Tetracosanedione,2TBDMS,isomer #2 | CCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3405.1 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,2TBDMS,isomer #2 | CCCC=C(CC(=CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3153.9 | Standard non polar | 33892256 | 5,7-Tetracosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCC=C(C=C(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3456.2 | Semi standard non polar | 33892256 | 5,7-Tetracosanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCC=C(C=C(CCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3151.9 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 5,7-Tetracosanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-4964000000-4a24854ed1e15ce82b73 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,7-Tetracosanedione 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 10V, Positive-QTOF | splash10-014i-1019000000-a5e7a1257fe4c23b1507 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 20V, Positive-QTOF | splash10-014r-9373000000-cc04e5503658e7e46959 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 40V, Positive-QTOF | splash10-000f-9580000000-4bce3fdf3f4d1f84b248 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 10V, Negative-QTOF | splash10-014i-0019000000-a8487f2bc334b82dd2e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 20V, Negative-QTOF | splash10-014i-5259000000-21bfcfaa3b0a833443ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 40V, Negative-QTOF | splash10-0a5a-9121000000-c96fc21773bb55ad49fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 10V, Negative-QTOF | splash10-014i-0009000000-02055d23ad71b7ae5130 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 20V, Negative-QTOF | splash10-014j-5229000000-75f3765921f6bae0845d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 40V, Negative-QTOF | splash10-0a4m-9002000000-daad8159d5d752a6b1a4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 10V, Positive-QTOF | splash10-00kb-2009000000-bed5bd87ac1bd5d55b05 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 20V, Positive-QTOF | splash10-001j-8339000000-1efc7ee1b54306d82a7e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,7-Tetracosanedione 40V, Positive-QTOF | splash10-0a4i-9100000000-05722eae77da89207d1c | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|