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 06:13:38 UTC |
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Update Date | 2022-11-30 19:26:22 UTC |
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HMDB ID | HMDB0115841 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(i-20:0/22:0) |
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Description | PA(i-20:0/22:0) 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-20:0/22:0), in particular, consists of one chain of isoeicosanoic acid at the C-1 position and one chain of behenic 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)CCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C45H89O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-36-39-45(47)53-43(41-52-54(48,49)50)40-51-44(46)38-35-32-29-26-23-20-18-17-19-22-25-28-31-34-37-42(2)3/h42-43H,4-41H2,1-3H3,(H2,48,49,50)/t43-/m1/s1 |
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Synonyms | Value | Source |
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1-isoeicosanoyl-2-behenoyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-isoeicosanoyl-2-behenoyl-sn-phosphatidic acid | SMPDB, HMDB | PA(i-20:0/22:0) | SMPDB | PA(42:0) | SMPDB, HMDB | Phosphatidic acid(i-20:0/22:0) | SMPDB, HMDB | Phosphatidic acid(42:0) | SMPDB, HMDB | Phosphatidate(i-20:0/22:0) | SMPDB, HMDB | Phosphatidate(42:0) | SMPDB, HMDB | [(2R)-2-(Docosanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C45H89O8P |
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Average Molecular Weight | 789.173 |
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Monoisotopic Molecular Weight | 788.629506824 |
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IUPAC Name | [(2R)-2-(docosanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propoxy]phosphonic acid |
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Traditional Name | (2R)-2-(docosanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propoxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C45H89O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-36-39-45(47)53-43(41-52-54(48,49)50)40-51-44(46)38-35-32-29-26-23-20-18-17-19-22-25-28-31-34-37-42(2)3/h42-43H,4-41H2,1-3H3,(H2,48,49,50)/t43-/m1/s1 |
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InChI Key | XMXVISYUDOEWNW-VZUYHUTRSA-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 IndicesUnderivatizedDerivatized |
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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-20:0/22:0) 10V, Positive-QTOF | splash10-0072-2159701700-0c14054860adbb4a2c9b | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 20V, Positive-QTOF | splash10-0002-4298311100-26a44882e5c1442cd3ed | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 40V, Positive-QTOF | splash10-0gba-2296001000-dab9bc840d737abb5457 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 10V, Negative-QTOF | splash10-01rm-5049400300-00f0ef7866a67914553f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 20V, Negative-QTOF | splash10-004i-9023000000-655cf8d3431bd918e2d7 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 40V, Negative-QTOF | splash10-004i-9000000000-e4c24957c3fa7fb529b2 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 10V, Positive-QTOF | splash10-00dr-0000000900-9fbd16277de0e21d40b0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 20V, Positive-QTOF | splash10-000l-0000005900-d61561e8b64a7e52d6f4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 40V, Positive-QTOF | splash10-002g-0000906200-fe1de7ca8d80847bd7c2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 10V, Negative-QTOF | splash10-000i-0000000900-0024c253d82103cbfa29 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 20V, Negative-QTOF | splash10-002s-0006900400-a0e74262378b322bc936 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 40V, Negative-QTOF | splash10-03dr-0009300000-570caf1b5f8f81e26b83 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 10V, Positive-QTOF | splash10-03di-0000000090-1fd26cc3cb715a1f8f30 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 20V, Positive-QTOF | splash10-03di-0000000990-d119466c39a91d52745f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-20:0/22:0) 40V, Positive-QTOF | splash10-03ka-0000920230-5cbf07435796fd27b004 | 2021-09-24 | Wishart Lab | View Spectrum |
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