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 19:10:32 UTC |
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Update Date | 2022-03-07 02:54:04 UTC |
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HMDB ID | HMDB0034354 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tocophersolan |
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Description | Tocophersolan belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. Based on a literature review a significant number of articles have been published on Tocophersolan. |
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Structure | CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1 InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3 |
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Synonyms | Value | Source |
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Tocofersolan | Kegg | (+)-alpha-Tocopheryl polyethylene glycol 1000 succinate | HMDB, MeSH | alpha-Tocopheryl polyethylene glycol 1000 succinate | HMDB | alpha-Tocopheryl polyethylene glycol succinate | HMDB, MeSH | Aquasol e TPGS liquid 77iu/ml | HMDB | D-alpha-Tocopheryl poly(ethylene glycol) 1000 succinate | HMDB | D-alpha-Tocopheryl poly(ethylene glycol)1000 succinate | HMDB | Tocofersolan, inn | HMDB | Tocofersolano | HMDB | Tocofersolanum | HMDB | Tocophersolan, usan | HMDB | Tocopheryl polyethylene glycol 1000 succinate | HMDB | TPGS | HMDB, MeSH | Vitamin e TPGS | HMDB | Tocophersolan, (2R-(2R*(4R*,8R*)))-isomer | MeSH | TPGS 2K | MeSH | Tocopherol poly(ethylene glycol) 2000 succinate | MeSH | Tocopherol polyethylene glycol succinate | MeSH | Vitamin e-TPGS | MeSH | alpha-D-Tocopherol poly(ethylene glycol) 2000 succinate | MeSH | Tocopheryl poly(ethylene glycol) 1000 succinate | MeSH | Vitamine e peg-1000-succinate | MeSH |
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Chemical Formula | C35H58O6 |
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Average Molecular Weight | 574.8314 |
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Monoisotopic Molecular Weight | 574.423339588 |
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IUPAC Name | 1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate |
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Traditional Name | vitamin E-tpgs |
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CAS Registry Number | 30999-06-5 |
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SMILES | CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1 |
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InChI Identifier | InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3 |
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InChI Key | AOBORMOPSGHCAX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Quinone and hydroquinone lipids |
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Direct Parent | Vitamin E compounds |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Chromane
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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 IndicesUnderivatizedDerivatized |
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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 - Tocophersolan GC-MS (Non-derivatized) - 70eV, Positive | splash10-08gs-9511550000-24d47a9d279b4113cfdf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tocophersolan GC-MS (1 TMS) - 70eV, Positive | splash10-01x0-7800795000-9d61c57deaa6c6d917f8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tocophersolan GC-MS ("Tocophersolan,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tocophersolan GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | 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 - Tocophersolan 10V, Positive-QTOF | splash10-06u2-5421490000-9bd1fac29f21fd40c573 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 20V, Positive-QTOF | splash10-01ot-7931620000-4308a9790411de790fca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 40V, Positive-QTOF | splash10-0a4j-9760520000-175f79daea3a80cc2136 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 10V, Negative-QTOF | splash10-0200-2000390000-82dbdf40d4ca2c78a8c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 20V, Negative-QTOF | splash10-01t9-8301960000-2e40f5173d1dcc9f7b96 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 40V, Negative-QTOF | splash10-01tc-5110900000-2d870865d4da2b99c5cb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 10V, Positive-QTOF | splash10-004i-1100490000-cdff51e9ccfef48b9e6c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 20V, Positive-QTOF | splash10-114m-9301120000-592d1a76199889b8c895 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 40V, Positive-QTOF | splash10-0a4j-9111000000-188c8bb67aee242b4794 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 10V, Negative-QTOF | splash10-01t9-1100290000-db1ebb4444c59011a297 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 20V, Negative-QTOF | splash10-004s-5100940000-dc6546ad10949bb7da7c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tocophersolan 40V, Negative-QTOF | splash10-0a4i-9000610000-debfc0012bc60ca32a93 | 2021-09-25 | Wishart Lab | View Spectrum |
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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.
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