Record Information |
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Version | 1.0 |
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Creation date | 2020-04-20 17:49:02 UTC |
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Update date | 2020-09-17 15:39:07 UTC |
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Primary ID | FDB112209 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Delta-Tocopherol |
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Description | delta-Tocopherol, also known as 8-methyltocol or δ-tocopherol, belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain. Thus, delta-tocopherol is considered to be a quinone lipid molecule. delta-Tocopherol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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(+)-delta-Tocopherol | ChEBI | (2R)-2,8-Dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol | ChEBI | (2R)-3,4-Dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol | ChEBI | (2R,4'r,8'r)-delta-Tocopherol | ChEBI | (R,R,R)-delta-Tocopherol | ChEBI | 8-Methyltocol | ChEBI | e309 | ChEBI | RRR-delta-Tocopherol | ChEBI | (+)-Δ-tocopherol | Generator | (2R,4'r,8'r)-Δ-tocopherol | Generator | (R,R,R)-Δ-tocopherol | Generator | RRR-Δ-tocopherol | Generator | Δ-tocopherol | Generator | Vitamine e | HMDB | (2R,4’R,8’r)-δ-tocopherol | HMDB | D-delta-Tocopherol | HMDB | D-Δ-tocopherol | HMDB | delta-D-Tocopherol | HMDB | delta-Vitamin e | HMDB | Δ-D-tocopherol | HMDB | Δ-vitamin e | HMDB | delta-Tocopherol | HMDB |
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Predicted Properties | |
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Chemical Formula | C27H46O2 |
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IUPAC name | (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol |
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InChI Identifier | InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 |
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InChI Key | GZIFEOYASATJEH-VHFRWLAGSA-N |
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Isomeric SMILES | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1 |
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Average Molecular Weight | 402.6529 |
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Monoisotopic Molecular Weight | 402.349780716 |
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Classification |
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Description | Belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain. |
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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 | Tocopherols |
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Alternative Parents | |
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Substituents | - Tocopherol
- Diterpenoid
- 1-benzopyran
- Benzopyran
- Chromane
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Delta-Tocopherol, 1 TMS, GC-MS Spectrum | splash10-0ab9-3490300000-f13783678d446978a134 | Spectrum | GC-MS | Delta-Tocopherol, non-derivatized, GC-MS Spectrum | splash10-0ab9-3490300000-f13783678d446978a134 | Spectrum | Predicted GC-MS | Delta-Tocopherol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0553-6966000000-24c590db65503bc92d19 | Spectrum | Predicted GC-MS | Delta-Tocopherol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-7755900000-0db42dc49bee83a43b36 | Spectrum | Predicted GC-MS | Delta-Tocopherol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0udr-2500900000-d51c6b511d2655c65526 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0udi-0300900000-c7cd87c9e4b48f15bbbb | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-000i-0900000000-afcde4fb8f9be6edde67 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-EBEB (JMS-HX/HX 110A, JEOL) , Positive | splash10-0f79-3900300000-7367fe51787d1f4d6fae | 2012-08-31 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0822900000-53573e0accb0cbdeedcd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1910000000-54f3075b09bc49ae07ad | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-5920000000-e8c787f9de39e1794e7c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0100900000-ba38bc42ccadcfb32ed7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-0801900000-295fe543769c50ae0fc4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0914000000-ed731410a01607b11c51 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-3223900000-1d95ede1af4310b26021 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0571-9411100000-c28dcd02ad1cb1164263 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056v-9500000000-6d08cf1393844200bdde | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-079f76b4d985e4b92c9d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-0900700000-1574fe7da8fc24170f5d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ri-1903000000-6a9bc14f76db42f74276 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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