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 06:27:44 UTC |
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Update Date | 2022-11-30 19:26:24 UTC |
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HMDB ID | HMDB0115928 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(i-24:0/19:0) |
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Description | PA(i-24:0/19:0) 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-24:0/19:0), in particular, consists of one chain of isotetracosanoic acid at the C-1 position and one chain of nonadecylic 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)CCCCCCCCCCCCCCCCCC InChI=1S/C46H91O8P/c1-4-5-6-7-8-9-10-11-12-18-22-25-28-31-34-37-40-46(48)54-44(42-53-55(49,50)51)41-52-45(47)39-36-33-30-27-24-21-19-16-14-13-15-17-20-23-26-29-32-35-38-43(2)3/h43-44H,4-42H2,1-3H3,(H2,49,50,51)/t44-/m1/s1 |
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Synonyms | Value | Source |
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1-isotetracosanoyl-2-nonadecyloyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-isotetracosanoyl-2-nonadecyloyl-sn-phosphatidic acid | SMPDB, HMDB | PA(i-24:0/19:0) | SMPDB | PA(43:0) | SMPDB, HMDB | Phosphatidic acid(i-24:0/19:0) | SMPDB, HMDB | Phosphatidic acid(43:0) | SMPDB, HMDB | Phosphatidate(i-24:0/19:0) | SMPDB, HMDB | Phosphatidate(43:0) | SMPDB, HMDB | [(2R)-3-[(22-Methyltricosanoyl)oxy]-2-(nonadecanoyloxy)propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C46H91O8P |
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Average Molecular Weight | 803.2 |
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Monoisotopic Molecular Weight | 802.645156888 |
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IUPAC Name | [(2R)-3-[(22-methyltricosanoyl)oxy]-2-(nonadecanoyloxy)propoxy]phosphonic acid |
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Traditional Name | (2R)-3-[(22-methyltricosanoyl)oxy]-2-(nonadecanoyloxy)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)CCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C46H91O8P/c1-4-5-6-7-8-9-10-11-12-18-22-25-28-31-34-37-40-46(48)54-44(42-53-55(49,50)51)41-52-45(47)39-36-33-30-27-24-21-19-16-14-13-15-17-20-23-26-29-32-35-38-43(2)3/h43-44H,4-42H2,1-3H3,(H2,49,50,51)/t44-/m1/s1 |
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InChI Key | BNKUXCHKRXBMDF-USYZEHPZSA-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-24:0/19:0) 10V, Positive-QTOF | splash10-0zgr-1197450640-57d9a7df6a72ae6d02cc | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 20V, Positive-QTOF | splash10-0zgs-4497420300-da05776a9fd4e92122f7 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 40V, Positive-QTOF | splash10-0zi9-2397504100-bf2a35845c81137cddcb | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 10V, Negative-QTOF | splash10-0ftb-4039030030-d54466f2c45bae31c014 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 20V, Negative-QTOF | splash10-004j-9005000000-c17d32bc3d5329400b7f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 40V, Negative-QTOF | splash10-004i-9000000000-25cc023adbd62610bd5a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 10V, Positive-QTOF | splash10-004i-0000000090-160772466d0069769798 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 20V, Positive-QTOF | splash10-004i-0000000990-52e5ce6ca7e837b76dbb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 40V, Positive-QTOF | splash10-004i-0000990460-c50abe8dd788d787ea67 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 10V, Negative-QTOF | splash10-0udi-0000000090-992c24b659e4219d1628 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 20V, Negative-QTOF | splash10-0udi-1155690070-5f3495f5c97ad4e7e2d8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 40V, Negative-QTOF | splash10-0gba-1169330010-1d3563a326f1b9aa47a9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 10V, Positive-QTOF | splash10-0f79-0000000950-a2d457409b0a29df58c2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 20V, Positive-QTOF | splash10-0zfr-0000000790-1d8f1ce67cba24b91894 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/19:0) 40V, Positive-QTOF | splash10-0a4r-0000550910-f062bc112fda8f0186c6 | 2021-09-22 | Wishart Lab | View Spectrum |
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