Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-10-16 22:31:53 UTC |
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Update Date | 2022-03-07 02:51:03 UTC |
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HMDB ID | HMDB0011116 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Phytyl diphosphate |
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Description | Phytyl diphosphate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on Phytyl diphosphate. |
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Structure | CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+ |
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Synonyms | Value | Source |
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Phytyl diphosphoric acid | Generator |
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Chemical Formula | C20H42O7P2 |
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Average Molecular Weight | 456.4908 |
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Monoisotopic Molecular Weight | 456.240576722 |
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IUPAC Name | {[hydroxy({[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid |
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Traditional Name | phytyl diphosphate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O |
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InChI Identifier | InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+ |
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InChI Key | ITPLBNCCPZSWEU-HMMYKYKNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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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 | Diterpenoids |
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Direct Parent | Acyclic diterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic diterpenoid
- Organic pyrophosphate
- Isoprenoid phosphate
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 | Solid |
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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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Phytyl diphosphate,1TMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C | 3093.5 | Semi standard non polar | 33892256 | Phytyl diphosphate,1TMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C | 2684.5 | Standard non polar | 33892256 | Phytyl diphosphate,1TMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C | 3904.7 | Standard polar | 33892256 | Phytyl diphosphate,1TMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3062.2 | Semi standard non polar | 33892256 | Phytyl diphosphate,1TMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 2693.2 | Standard non polar | 33892256 | Phytyl diphosphate,1TMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3944.3 | Standard polar | 33892256 | Phytyl diphosphate,2TMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3057.4 | Semi standard non polar | 33892256 | Phytyl diphosphate,2TMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 2794.1 | Standard non polar | 33892256 | Phytyl diphosphate,2TMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3546.8 | Standard polar | 33892256 | Phytyl diphosphate,2TMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3076.1 | Semi standard non polar | 33892256 | Phytyl diphosphate,2TMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 2780.6 | Standard non polar | 33892256 | Phytyl diphosphate,2TMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3536.0 | Standard polar | 33892256 | Phytyl diphosphate,3TMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3097.4 | Semi standard non polar | 33892256 | Phytyl diphosphate,3TMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 2895.8 | Standard non polar | 33892256 | Phytyl diphosphate,3TMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3171.2 | Standard polar | 33892256 | Phytyl diphosphate,1TBDMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C | 3299.2 | Semi standard non polar | 33892256 | Phytyl diphosphate,1TBDMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C | 2848.3 | Standard non polar | 33892256 | Phytyl diphosphate,1TBDMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C | 4005.2 | Standard polar | 33892256 | Phytyl diphosphate,1TBDMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3273.6 | Semi standard non polar | 33892256 | Phytyl diphosphate,1TBDMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 2860.2 | Standard non polar | 33892256 | Phytyl diphosphate,1TBDMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 4034.5 | Standard polar | 33892256 | Phytyl diphosphate,2TBDMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3449.8 | Semi standard non polar | 33892256 | Phytyl diphosphate,2TBDMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3105.8 | Standard non polar | 33892256 | Phytyl diphosphate,2TBDMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3669.0 | Standard polar | 33892256 | Phytyl diphosphate,2TBDMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3462.2 | Semi standard non polar | 33892256 | Phytyl diphosphate,2TBDMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3081.4 | Standard non polar | 33892256 | Phytyl diphosphate,2TBDMS,isomer #2 | C/C(=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3686.4 | Standard polar | 33892256 | Phytyl diphosphate,3TBDMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3650.5 | Semi standard non polar | 33892256 | Phytyl diphosphate,3TBDMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3323.7 | Standard non polar | 33892256 | Phytyl diphosphate,3TBDMS,isomer #1 | C/C(=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C | 3388.3 | Standard polar | 33892256 |
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Spectra |
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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 - Phytyl diphosphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-004m-9836200000-e105389dd8325128f315 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytyl diphosphate 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 10V, Positive-QTOF | splash10-056r-1293600000-520630b96fd5d36e401b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 20V, Positive-QTOF | splash10-004i-4391000000-0fc147e6567238df452a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 40V, Positive-QTOF | splash10-0kdi-6490000000-b4f44ac407eb006b751b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 10V, Negative-QTOF | splash10-0a4i-0400900000-fdbb63f463b1b1e05e8b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 20V, Negative-QTOF | splash10-004i-9210000000-3cf45ac9b2924695bb45 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 40V, Negative-QTOF | splash10-004i-9000000000-9fcecdd44b53bc65fe73 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 10V, Positive-QTOF | splash10-0a4i-0001900000-5dcab2f23182eba4625e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 20V, Positive-QTOF | splash10-004i-1296000000-55c24973b98a2dd44c8d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 40V, Positive-QTOF | splash10-0adi-7920000000-54b5f548eaf87e415467 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 10V, Negative-QTOF | splash10-0a4i-0000900000-88bf045f3b9c60ebac1b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 20V, Negative-QTOF | splash10-0a4i-2201900000-ce45eea952643a87e736 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytyl diphosphate 40V, Negative-QTOF | splash10-056r-9500000000-e41fda1929e93204910c | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB027898 |
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KNApSAcK ID | C00007255 |
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Chemspider ID | 4444345 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 5280787 |
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PDB ID | Not Available |
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ChEBI ID | 18187 |
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Food Biomarker Ontology | Not Available |
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VMH ID | PHYLDPP |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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