Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-09-09 02:40:46 UTC |
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Update Date | 2022-11-30 19:25:54 UTC |
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HMDB ID | HMDB0114776 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(10:0/21:0) |
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Description | PA(10:0/21:0) is a phosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PA(10:0/21:0), in particular, consists of one chain of capric acid at the C-1 position and one chain of heneicosylic acid at the C-2 position. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids. |
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Structure | [H][C@@](COC(=O)CCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCC InChI=1S/C34H67O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1 |
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Synonyms | Value | Source |
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1-decanoyl-2-heneicosyloyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-decanoyl-2-heneicosyloyl-sn-phosphatidic acid | SMPDB, HMDB | PA(31:0) | SMPDB, HMDB | Phosphatidic acid(10:0/21:0) | SMPDB, HMDB | Phosphatidic acid(31:0) | SMPDB, HMDB | Phosphatidate(10:0/21:0) | SMPDB, HMDB | Phosphatidate(31:0) | SMPDB, HMDB | PA(10:0/21:0) | SMPDB | [(2R)-3-(Decanoyloxy)-2-(henicosanoyloxy)propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C34H67O8P |
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Average Molecular Weight | 634.876 |
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Monoisotopic Molecular Weight | 634.457356115 |
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IUPAC Name | [(2R)-3-(decanoyloxy)-2-(henicosanoyloxy)propoxy]phosphonic acid |
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Traditional Name | (2R)-3-(decanoyloxy)-2-(henicosanoyloxy)propoxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C34H67O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1 |
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InChI Key | WMPKLXMEMJREFC-JGCGQSQUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerophospholipids |
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Sub Class | Glycerophosphates |
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Direct Parent | 1,2-diacylglycerol-3-phosphates |
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Alternative Parents | |
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Substituents | - 1,2-diacylglycerol-3-phosphate
- Fatty acid ester
- Monoalkyl phosphate
- Dicarboxylic acid or derivatives
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | Not Available |
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Process | |
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Role | Not Available |
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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 | |
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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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PA(10:0/21:0),1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C | 4392.6 | Semi standard non polar | 33892256 | PA(10:0/21:0),1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C | 4015.5 | Standard non polar | 33892256 | PA(10:0/21:0),1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C | 5503.8 | Standard polar | 33892256 | PA(10:0/21:0),2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 4382.4 | Semi standard non polar | 33892256 | PA(10:0/21:0),2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 4028.7 | Standard non polar | 33892256 | PA(10:0/21:0),2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 4784.9 | Standard polar | 33892256 | PA(10:0/21:0),1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C | 4649.8 | Semi standard non polar | 33892256 | PA(10:0/21:0),1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C | 4142.0 | Standard non polar | 33892256 | PA(10:0/21:0),1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C | 5497.7 | Standard polar | 33892256 | PA(10:0/21:0),2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4930.0 | Semi standard non polar | 33892256 | PA(10:0/21:0),2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4253.3 | Standard non polar | 33892256 | PA(10:0/21:0),2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4872.2 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 10V, Positive-QTOF | splash10-0a4r-1529224000-dfe56a58b83c9d4bd59a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 20V, Positive-QTOF | splash10-0a4i-3869131000-b100895bd04f52b6c910 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 40V, Positive-QTOF | splash10-07gi-2592040000-dc30bedcda11e3cdedc8 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 10V, Negative-QTOF | splash10-0fi0-4906003000-6fd4654b90b7442bbc31 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 20V, Negative-QTOF | splash10-004i-9501000000-bb16e55b0becda1e2c0d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 40V, Negative-QTOF | splash10-004i-9000000000-adc8f3aaca8523cdbc5b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 10V, Positive-QTOF | splash10-0a4i-0000009000-60bd2cb67be440cfd789 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 20V, Positive-QTOF | splash10-0a4i-0000099000-f6376d157ad6b453ba04 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 40V, Positive-QTOF | splash10-0a5i-0009586000-c94a66ad3ebc9b038363 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 10V, Negative-QTOF | splash10-001i-0000009000-7bf6317e2e610d98297f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 20V, Negative-QTOF | splash10-0730-0409404000-aa28d931c459be1db639 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 40V, Negative-QTOF | splash10-00b9-1907201000-672e151bcaff82a24240 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 10V, Positive-QTOF | splash10-014r-0000009000-7297669e99ef47b3d4d1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 20V, Positive-QTOF | splash10-000i-0000059000-62f53c9f6eaa82da04ce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/21:0) 40V, Positive-QTOF | splash10-06ri-0006693000-4e5c49777948d40666d3 | 2021-09-24 | Wishart Lab | View Spectrum |
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