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 02:44:00 UTC |
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Update Date | 2022-11-30 19:25:54 UTC |
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HMDB ID | HMDB0114794 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(14:0/24:1(15Z)) |
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Description | PA(14:0/24:1(15Z)) 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(14:0/24:1(15Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of nervonic 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)CCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,39H,3-15,18-38H2,1-2H3,(H2,44,45,46)/b17-16-/t39-/m1/s1 |
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Synonyms | Value | Source |
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1-myristoyl-2-nervonoyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-myristoyl-2-nervonoyl-sn-phosphatidic acid | SMPDB, HMDB | PA(14:0/24:1) | SMPDB, HMDB | PA(14:0/24:1n9) | SMPDB, HMDB | PA(14:0/24:1w9) | SMPDB, HMDB | PA(38:1) | SMPDB, HMDB | Phosphatidic acid(14:0/24:1(15Z)) | SMPDB, HMDB | Phosphatidic acid(14:0/24:1) | SMPDB, HMDB | Phosphatidic acid(14:0/24:1n9) | SMPDB, HMDB | Phosphatidic acid(14:0/24:1w9) | SMPDB, HMDB | Phosphatidic acid(38:1) | SMPDB, HMDB | Phosphatidate(14:0/24:1(15Z)) | SMPDB, HMDB | Phosphatidate(14:0/24:1) | SMPDB, HMDB | Phosphatidate(14:0/24:1n9) | SMPDB, HMDB | Phosphatidate(14:0/24:1w9) | SMPDB, HMDB | Phosphatidate(38:1) | SMPDB, HMDB | PA(14:0/24:1(15Z)) | SMPDB | [(2R)-2-[(15Z)-Tetracos-15-enoyloxy]-3-(tetradecanoyloxy)propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C41H79O8P |
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Average Molecular Weight | 731.049 |
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Monoisotopic Molecular Weight | 730.551256502 |
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IUPAC Name | [(2R)-2-[(15Z)-tetracos-15-enoyloxy]-3-(tetradecanoyloxy)propoxy]phosphonic acid |
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Traditional Name | (2R)-2-[(15Z)-tetracos-15-enoyloxy]-3-(tetradecanoyloxy)propoxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC |
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InChI Identifier | InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,39H,3-15,18-38H2,1-2H3,(H2,44,45,46)/b17-16-/t39-/m1/s1 |
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InChI Key | VQKSBQHNVWGICY-SGFDTVKUSA-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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Not Available | 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(14:0/24:1(15Z)),1TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O[Si](C)(C)C | 5154.6 | Semi standard non polar | 33892256 | PA(14:0/24:1(15Z)),1TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O[Si](C)(C)C | 4566.4 | Standard non polar | 33892256 | PA(14:0/24:1(15Z)),1TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O[Si](C)(C)C | 6013.1 | Standard polar | 33892256 | PA(14:0/24:1(15Z)),2TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 5110.8 | Semi standard non polar | 33892256 | PA(14:0/24:1(15Z)),2TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 4550.0 | Standard non polar | 33892256 | PA(14:0/24:1(15Z)),2TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 5251.8 | Standard polar | 33892256 | PA(14:0/24:1(15Z)),1TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C | 5399.6 | Semi standard non polar | 33892256 | PA(14:0/24:1(15Z)),1TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C | 4662.8 | Standard non polar | 33892256 | PA(14:0/24:1(15Z)),1TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C | 5986.3 | 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(14:0/24:1(15Z)) 10V, Positive-QTOF | splash10-02aj-1149022400-c64780c3e080c03ab1c4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 20V, Positive-QTOF | splash10-0292-2449013100-587165c01ee2e7afa02e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 40V, Positive-QTOF | splash10-0671-2689106000-69252d8b0474abc1f559 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 10V, Negative-QTOF | splash10-004i-4096000300-e4d77eee40db89c8704c | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 20V, Negative-QTOF | splash10-004i-9041000000-3b81111a497d9c6251e9 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 40V, Negative-QTOF | splash10-004i-9000000000-4841bdff4dc545948ea8 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 10V, Negative-QTOF | splash10-004i-0000000900-a283756924b3a3ee4e13 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 20V, Negative-QTOF | splash10-01t9-0039040400-3c8063cb172aedb62acc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 40V, Negative-QTOF | splash10-00or-1189030100-3083f74a517c6ebf9aad | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 10V, Positive-QTOF | splash10-0udi-0000000900-36a995545a31ada060af | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 20V, Positive-QTOF | splash10-14i0-0000009900-1f526111a91637e4f379 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 40V, Positive-QTOF | splash10-0pdu-0005394600-59ad8a0745415275819e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 10V, Positive-QTOF | splash10-03e9-0000000900-52482a39f0230a2d657d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 20V, Positive-QTOF | splash10-001i-0000005900-b9e0ac6bd66a7d765bee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(14:0/24:1(15Z)) 40V, Positive-QTOF | splash10-0fsi-0006069300-087131c96b46397114ab | 2021-09-23 | Wishart Lab | View Spectrum |
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