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 06:30:03 UTC |
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Update Date | 2022-11-30 19:26:24 UTC |
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HMDB ID | HMDB0115943 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(i-24:0/i-17:0) |
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Description | PA(i-24:0/i-17:0) 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(i-24:0/i-17:0), in particular, consists of one chain of isotetracosanoic acid at the C-1 position and one chain of isoheptadecanoic 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)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCC(C)C InChI=1S/C44H87O8P/c1-40(2)34-30-26-22-18-14-11-9-7-5-6-8-10-12-16-20-24-28-32-36-43(45)50-38-42(39-51-53(47,48)49)52-44(46)37-33-29-25-21-17-13-15-19-23-27-31-35-41(3)4/h40-42H,5-39H2,1-4H3,(H2,47,48,49)/t42-/m1/s1 |
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Synonyms | Value | Source |
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1-isotetracosanoyl-2-isoheptadecanoyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-isotetracosanoyl-2-isoheptadecanoyl-sn-phosphatidic acid | SMPDB, HMDB | PA(i-24:0/i-17:0) | SMPDB | PA(41:0) | SMPDB, HMDB | Phosphatidic acid(i-24:0/i-17:0) | SMPDB, HMDB | Phosphatidic acid(41:0) | SMPDB, HMDB | Phosphatidate(i-24:0/i-17:0) | SMPDB, HMDB | Phosphatidate(41:0) | SMPDB, HMDB | [(2R)-2-[(15-Methylhexadecanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C44H87O8P |
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Average Molecular Weight | 775.146 |
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Monoisotopic Molecular Weight | 774.613856759 |
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IUPAC Name | [(2R)-2-[(15-methylhexadecanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid |
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Traditional Name | (2R)-2-[(15-methylhexadecanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C44H87O8P/c1-40(2)34-30-26-22-18-14-11-9-7-5-6-8-10-12-16-20-24-28-32-36-43(45)50-38-42(39-51-53(47,48)49)52-44(46)37-33-29-25-21-17-13-15-19-23-27-31-35-41(3)4/h40-42H,5-39H2,1-4H3,(H2,47,48,49)/t42-/m1/s1 |
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InChI Key | BVWJAWFJVLNTRJ-HUESYALOSA-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(i-24:0/i-17:0),1TMS,isomer #1 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC(C)C | 5348.8 | Semi standard non polar | 33892256 | PA(i-24:0/i-17:0),1TMS,isomer #1 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC(C)C | 4624.6 | Standard non polar | 33892256 | PA(i-24:0/i-17:0),1TMS,isomer #1 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC(C)C | 6175.5 | Standard polar | 33892256 | PA(i-24:0/i-17:0),1TBDMS,isomer #1 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCC(C)C | 5572.0 | Semi standard non polar | 33892256 | PA(i-24:0/i-17:0),1TBDMS,isomer #1 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCC(C)C | 4742.4 | Standard non polar | 33892256 | PA(i-24:0/i-17:0),1TBDMS,isomer #1 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCC(C)C | 6134.2 | 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(i-24:0/i-17:0) 10V, Positive-QTOF | splash10-0zi0-1166452900-2cc242a260b81e4d556a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 20V, Positive-QTOF | splash10-0pb9-5279533300-18a1c2da02747bf9736f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 40V, Positive-QTOF | splash10-0pdi-4149627200-b39d4717664dfb6a72c6 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 10V, Negative-QTOF | splash10-01ba-4039030300-5db87aec6cab6c526818 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 20V, Negative-QTOF | splash10-004j-9005000000-584d090a8aad1901dd15 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 40V, Negative-QTOF | splash10-004i-9000000000-7612b1f7da2cf7d07314 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 10V, Negative-QTOF | splash10-00di-0000000900-02dc5b3cf396b5aa7b14 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 20V, Negative-QTOF | splash10-0lr0-1155690700-a03a2c6c39c9ddc641f1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 40V, Negative-QTOF | splash10-014i-1169330100-5e165c9e97a34c0b801c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 10V, Positive-QTOF | splash10-0a6r-0000000900-9bdd887dca6037bdc403 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 20V, Positive-QTOF | splash10-004i-0000005900-4e3066a659b7b8e910ad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 40V, Positive-QTOF | splash10-0a6r-0000669300-a3b46e9b86bab90af144 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 10V, Positive-QTOF | splash10-0002-0000000900-59b73e7131dd061f227c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 20V, Positive-QTOF | splash10-0002-0000009900-101a6d0d1696f8bd7905 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/i-17:0) 40V, Positive-QTOF | splash10-002b-0000994600-aa86fdf49035bc7323df | 2021-09-25 | Wishart Lab | View Spectrum |
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