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 05:13:16 UTC |
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Update Date | 2022-11-30 19:26:16 UTC |
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HMDB ID | HMDB0115607 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(10:0/a-15:0) |
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Description | PA(10:0/a-15:0) 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/a-15:0), in particular, consists of one chain of capric acid at the C-1 position and one chain of anteisopentadecanoic 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)CCCCCCCCCCC(C)CC InChI=1S/C28H55O8P/c1-4-6-7-8-11-15-18-21-27(29)34-23-26(24-35-37(31,32)33)36-28(30)22-19-16-13-10-9-12-14-17-20-25(3)5-2/h25-26H,4-24H2,1-3H3,(H2,31,32,33)/t25?,26-/m1/s1 |
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Synonyms | Value | Source |
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1-decanoyl-2-anteisopentadecanoyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-decanoyl-2-anteisopentadecanoyl-sn-phosphatidic acid | SMPDB, HMDB | PA(10:0/a-15:0) | SMPDB | PA(25:0) | SMPDB, HMDB | Phosphatidic acid(10:0/a-15:0) | SMPDB, HMDB | Phosphatidic acid(25:0) | SMPDB, HMDB | Phosphatidate(10:0/a-15:0) | SMPDB, HMDB | Phosphatidate(25:0) | SMPDB, HMDB | [(2R)-3-(Decanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C28H55O8P |
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Average Molecular Weight | 550.714 |
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Monoisotopic Molecular Weight | 550.363455729 |
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IUPAC Name | [(2R)-3-(decanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propoxy]phosphonic acid |
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Traditional Name | (2R)-3-(decanoyloxy)-2-[(12-methyltetradecanoyl)oxy]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)CCCCCCCCCCC(C)CC |
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InChI Identifier | InChI=1S/C28H55O8P/c1-4-6-7-8-11-15-18-21-27(29)34-23-26(24-35-37(31,32)33)36-28(30)22-19-16-13-10-9-12-14-17-20-25(3)5-2/h25-26H,4-24H2,1-3H3,(H2,31,32,33)/t25?,26-/m1/s1 |
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InChI Key | ZZKCNZZYFOERGL-FXDYGKIASA-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/a-15:0),1TMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 3776.7 | Semi standard non polar | 33892256 | PA(10:0/a-15:0),1TMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 3339.8 | Standard non polar | 33892256 | PA(10:0/a-15:0),1TMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 4763.3 | Standard polar | 33892256 | PA(10:0/a-15:0),2TMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 3786.0 | Semi standard non polar | 33892256 | PA(10:0/a-15:0),2TMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 3355.4 | Standard non polar | 33892256 | PA(10:0/a-15:0),2TMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 4135.4 | Standard polar | 33892256 | PA(10:0/a-15:0),1TBDMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 4011.3 | Semi standard non polar | 33892256 | PA(10:0/a-15:0),1TBDMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 3491.1 | Standard non polar | 33892256 | PA(10:0/a-15:0),1TBDMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 4800.3 | Standard polar | 33892256 | PA(10:0/a-15:0),2TBDMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 4257.3 | Semi standard non polar | 33892256 | PA(10:0/a-15:0),2TBDMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 3605.7 | Standard non polar | 33892256 | PA(10:0/a-15:0),2TBDMS,isomer #1 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC(C)CC | 4249.8 | 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/a-15:0) 10V, Positive-QTOF | splash10-0kdi-2987360000-8404068cf06a3ebe6864 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 20V, Positive-QTOF | splash10-056s-4953100000-74822946a926ed908f90 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 40V, Positive-QTOF | splash10-01t9-5940200000-58d0a3ca4a96e13e105f | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 10V, Negative-QTOF | splash10-0fmj-4934030000-79baae59de5f43638c6b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 20V, Negative-QTOF | splash10-004i-9500000000-1a976608933de7b50571 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 40V, Negative-QTOF | splash10-004i-9000000000-e7130baba7b54393f051 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 10V, Negative-QTOF | splash10-0002-0000090000-8a4bacc720adad0c098f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 20V, Negative-QTOF | splash10-05be-0339040000-c754c8b51f0b6e714d8e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 40V, Negative-QTOF | splash10-00fu-1955010000-0676b47edb6d108140ee | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 10V, Positive-QTOF | splash10-00di-0000090000-a68662f9140d8e91a028 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 20V, Positive-QTOF | splash10-00i0-0000990000-73c83f7b6e606493440b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 40V, Positive-QTOF | splash10-0v7j-0006940000-aad6a110c9c7fb60a9fb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 10V, Positive-QTOF | splash10-0f89-0000090000-3646ae5762b62202a79a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 20V, Positive-QTOF | splash10-0udi-0000590000-12ae62584c025668db80 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/a-15:0) 40V, Positive-QTOF | splash10-0zi0-0009620000-2e48cb403a01dbb39819 | 2021-09-22 | Wishart Lab | View Spectrum |
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