Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:28:23 UTC |
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Update Date | 2021-09-26 22:58:26 UTC |
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HMDB ID | HMDB0248245 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | alpha-Tocopherol phosphate |
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Description | alpha-Tocopherol phosphate, also known as a-tocopherol phosphoric acid, 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 alpha-Tocopherol phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-tocopherol phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Tocopherol phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OP(O)(O)=O)=C(C)C(C)=C2O1 InChI=1S/C29H51O5P/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(34-35(30,31)32)23(5)24(6)28(26)33-29/h20-22H,9-19H2,1-8H3,(H2,30,31,32) |
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Synonyms | Value | Source |
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a-Tocopherol phosphate | Generator | a-Tocopherol phosphoric acid | Generator | alpha-Tocopherol phosphoric acid | Generator | Α-tocopherol phosphate | Generator | Α-tocopherol phosphoric acid | Generator |
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Chemical Formula | C29H51O5P |
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Average Molecular Weight | 510.696 |
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Monoisotopic Molecular Weight | 510.34741174 |
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IUPAC Name | {[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}phosphonic acid |
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Traditional Name | [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OP(O)(O)=O)=C(C)C(C)=C2O1 |
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InChI Identifier | InChI=1S/C29H51O5P/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(34-35(30,31)32)23(5)24(6)28(26)33-29/h20-22H,9-19H2,1-8H3,(H2,30,31,32) |
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InChI Key | JUIUXBHZFNHITF-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
- Aryl phosphate
- 1-benzopyran
- Aryl phosphomonoester
- Alkyl aryl ether
- Benzenoid
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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 | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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alpha-Tocopherol phosphate,1TMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O)O[Si](C)(C)C | 3488.6 | Semi standard non polar | 33892256 | alpha-Tocopherol phosphate,1TMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O)O[Si](C)(C)C | 3287.1 | Standard non polar | 33892256 | alpha-Tocopherol phosphate,1TMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O)O[Si](C)(C)C | 3813.8 | Standard polar | 33892256 | alpha-Tocopherol phosphate,2TMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 3550.3 | Semi standard non polar | 33892256 | alpha-Tocopherol phosphate,2TMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 3389.1 | Standard non polar | 33892256 | alpha-Tocopherol phosphate,2TMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 3512.4 | Standard polar | 33892256 | alpha-Tocopherol phosphate,1TBDMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C | 3639.8 | Semi standard non polar | 33892256 | alpha-Tocopherol phosphate,1TBDMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C | 3456.3 | Standard non polar | 33892256 | alpha-Tocopherol phosphate,1TBDMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C | 3898.3 | Standard polar | 33892256 | alpha-Tocopherol phosphate,2TBDMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3845.9 | Semi standard non polar | 33892256 | alpha-Tocopherol phosphate,2TBDMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3692.6 | Standard non polar | 33892256 | alpha-Tocopherol phosphate,2TBDMS,isomer #1 | CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3680.9 | Standard polar | 33892256 |
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