Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:38:25 UTC |
---|
Update Date | 2022-03-07 02:54:34 UTC |
---|
HMDB ID | HMDB0035629 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 6-Hydroxy-8-pentacosanone |
---|
Description | 6-Hydroxy-8-pentacosanone belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on 6-Hydroxy-8-pentacosanone. |
---|
Structure | CCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC InChI=1S/C25H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h24,26H,3-23H2,1-2H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C25H50O2 |
---|
Average Molecular Weight | 382.6633 |
---|
Monoisotopic Molecular Weight | 382.381080844 |
---|
IUPAC Name | 6-hydroxypentacosan-8-one |
---|
Traditional Name | 6-hydroxypentacosan-8-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC |
---|
InChI Identifier | InChI=1S/C25H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h24,26H,3-23H2,1-2H3 |
---|
InChI Key | GWONURZMUVCQJN-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty alcohols |
---|
Direct Parent | Long-chain fatty alcohols |
---|
Alternative Parents | |
---|
Substituents | - Long chain fatty alcohol
- Beta-hydroxy ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
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 |
---|
6-Hydroxy-8-pentacosanone,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=O)CC(CCCCC)O[Si](C)(C)C | 2825.9 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCC(=CC(O)CCCCC)O[Si](C)(C)C | 2893.9 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,1TMS,isomer #3 | CCCCCCCCCCCCCCCCC=C(CC(O)CCCCC)O[Si](C)(C)C | 2963.4 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2945.2 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2870.3 | Standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,2TMS,isomer #2 | CCCCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2941.8 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,2TMS,isomer #2 | CCCCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2903.9 | Standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=O)CC(CCCCC)O[Si](C)(C)C(C)(C)C | 3105.7 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCC(=CC(O)CCCCC)O[Si](C)(C)C(C)(C)C | 3190.4 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,1TBDMS,isomer #3 | CCCCCCCCCCCCCCCCC=C(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C | 3215.8 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3475.6 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCC(=CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3168.2 | Standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,2TBDMS,isomer #2 | CCCCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3429.5 | Semi standard non polar | 33892256 | 6-Hydroxy-8-pentacosanone,2TBDMS,isomer #2 | CCCCCCCCCCCCCCCCC=C(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3208.1 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 6-Hydroxy-8-pentacosanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0wmi-3935000000-b72ac07f0a4d8a0a39b3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Hydroxy-8-pentacosanone GC-MS (1 TMS) - 70eV, Positive | splash10-00ri-9743200000-2e56992e7b01c510ba39 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Hydroxy-8-pentacosanone 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 - 6-Hydroxy-8-pentacosanone 10V, Positive-QTOF | splash10-0159-0019000000-c8fbaacd98517eb66abe | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 20V, Positive-QTOF | splash10-017i-5694000000-a442262cf551c1a1021f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 40V, Positive-QTOF | splash10-052f-8691000000-74a089cbad3053f7fe95 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 10V, Negative-QTOF | splash10-001i-0019000000-f8353c4e835733c1780f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 20V, Negative-QTOF | splash10-001i-5495000000-fda39435d70e41932a46 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 40V, Negative-QTOF | splash10-0a5d-9240000000-97a5207b658efbbfb569 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 10V, Negative-QTOF | splash10-001i-0009000000-59bc455a0605bf3e37fd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 20V, Negative-QTOF | splash10-001i-2229000000-b8b08b87f9b29f65fc7b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 40V, Negative-QTOF | splash10-0535-9114000000-e248e8055e67a6ebb4ba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 10V, Positive-QTOF | splash10-00lr-3009000000-8103a1788a3a1d01823e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 20V, Positive-QTOF | splash10-06e9-9213000000-2480b0334e8ed182ffe5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-8-pentacosanone 40V, Positive-QTOF | splash10-0a4l-9000000000-4985859b2a1d12f1e448 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|
General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
|
---|