Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:08:35 UTC |
---|
Update Date | 2022-03-07 02:54:24 UTC |
---|
HMDB ID | HMDB0035194 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | beta-Tocopheryl quinone |
---|
Description | beta-Tocopheryl quinone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on beta-Tocopheryl quinone. |
---|
Structure | CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C=C(C)C1=O InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-24(6)26(29)19-23(5)27(25)30/h19-22,31H,8-18H2,1-7H3 |
---|
Synonyms | Value | Source |
---|
b-Tocopheryl quinone | Generator | Β-tocopheryl quinone | Generator | Acetic acid, cyclohexylidene-, ethyl ester | HMDB | Ethyl cyclohexylideneacetate | HMDB |
|
---|
Chemical Formula | C28H48O3 |
---|
Average Molecular Weight | 432.6789 |
---|
Monoisotopic Molecular Weight | 432.360345402 |
---|
IUPAC Name | 3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione |
---|
Traditional Name | 3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione |
---|
CAS Registry Number | 3361-08-8 |
---|
SMILES | CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C=C(C)C1=O |
---|
InChI Identifier | InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-24(6)26(29)19-23(5)27(25)30/h19-22,31H,8-18H2,1-7H3 |
---|
InChI Key | ITLZIXCIULJMPV-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Diterpenoid
- Prenylbenzoquinone
- Quinone
- P-benzoquinone
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic 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 | 5.6e-05 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - beta-Tocopheryl quinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-02ta-6982400000-c79e52fd4193132579cc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta-Tocopheryl quinone GC-MS (1 TMS) - 70eV, Positive | splash10-000l-9414500000-a12394ca650e40505e4a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta-Tocopheryl quinone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta-Tocopheryl quinone 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 - beta-Tocopheryl quinone 10V, Positive-QTOF | splash10-0159-0203900000-2f24ac6c85bc0d6bd355 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 20V, Positive-QTOF | splash10-0002-5968300000-d40e389695106002be2b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 40V, Positive-QTOF | splash10-0a4i-9483000000-aeb64cd69ad7edfc7cae | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 10V, Negative-QTOF | splash10-001i-0000900000-7b6633cd7d38ec56cc90 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 20V, Negative-QTOF | splash10-01q9-0111900000-62f808aabf57ae689f59 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 40V, Negative-QTOF | splash10-00kr-7569700000-10d48819095d5fa3e07f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 10V, Positive-QTOF | splash10-015a-1227900000-5fe3dce1d12ca2ff8906 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 20V, Positive-QTOF | splash10-0btd-9603100000-a4ffbf9f7959ee5d3402 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 40V, Positive-QTOF | splash10-0f8j-9710000000-9f442786eb22d7525f5b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 10V, Negative-QTOF | splash10-01q9-0000900000-282aba4bd9526154c06c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 20V, Negative-QTOF | splash10-001j-0610900000-2086b8c4b6bcdcd142f9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta-Tocopheryl quinone 40V, Negative-QTOF | splash10-0002-2914400000-3491f4aa341e9daa781e | 2021-09-24 | 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.
|
---|