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 06:21:08 UTC |
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Update Date | 2022-11-30 19:26:23 UTC |
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HMDB ID | HMDB0115889 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(i-21:0/i-24:0) |
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Description | PA(i-21:0/i-24:0) 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-21:0/i-24:0), in particular, consists of one chain of isoheneicosanoic acid at the C-1 position and one chain of isotetracosanoic 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)CCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C48H95O8P/c1-44(2)38-34-30-26-22-18-14-10-7-5-6-8-12-17-21-25-29-33-37-41-48(50)56-46(43-55-57(51,52)53)42-54-47(49)40-36-32-28-24-20-16-13-9-11-15-19-23-27-31-35-39-45(3)4/h44-46H,5-43H2,1-4H3,(H2,51,52,53)/t46-/m1/s1 |
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Synonyms | Value | Source |
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1-isoheneicosanoyl-2-isotetracosanoyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-isoheneicosanoyl-2-isotetracosanoyl-sn-phosphatidic acid | SMPDB, HMDB | PA(i-21:0/i-24:0) | SMPDB | PA(45:0) | SMPDB, HMDB | Phosphatidic acid(i-21:0/i-24:0) | SMPDB, HMDB | Phosphatidic acid(45:0) | SMPDB, HMDB | Phosphatidate(i-21:0/i-24:0) | SMPDB, HMDB | Phosphatidate(45:0) | SMPDB, HMDB | [(2R)-3-[(19-Methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C48H95O8P |
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Average Molecular Weight | 831.254 |
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Monoisotopic Molecular Weight | 830.676457017 |
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IUPAC Name | [(2R)-3-[(19-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid |
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Traditional Name | (2R)-3-[(19-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
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InChI Identifier | InChI=1S/C48H95O8P/c1-44(2)38-34-30-26-22-18-14-10-7-5-6-8-12-17-21-25-29-33-37-41-48(50)56-46(43-55-57(51,52)53)42-54-47(49)40-36-32-28-24-20-16-13-9-11-15-19-23-27-31-35-39-45(3)4/h44-46H,5-43H2,1-4H3,(H2,51,52,53)/t46-/m1/s1 |
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InChI Key | GBIBGXMQTWVGNA-YACUFSJGSA-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 IndicesUnderivatized |
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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-21:0/i-24:0) 10V, Positive-QTOF | splash10-0lz9-1009310340-52ee5a475bc0890c574e | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 20V, Positive-QTOF | splash10-0r01-2119200200-ccb99505729ba5c4ca85 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 40V, Positive-QTOF | splash10-0a59-1029001100-22b16014cb2193564051 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 10V, Negative-QTOF | splash10-004i-3009200020-5f63bbb402eb4ad99bb3 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 20V, Negative-QTOF | splash10-004i-9005000000-9da683e25c389cf8c153 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 40V, Negative-QTOF | splash10-004i-9000000000-a609101808e1eb7ae02e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 10V, Positive-QTOF | splash10-0udi-0000000090-0692efca1db87390f005 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 20V, Positive-QTOF | splash10-14i0-0000000990-b63bf1579eec274536c1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 40V, Positive-QTOF | splash10-0ug0-0000390340-685f8c65d21c1d57028c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 10V, Positive-QTOF | splash10-03e9-0000000090-a86870d73b0d5d9c4c59 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 20V, Positive-QTOF | splash10-001i-0000000590-10d8267c1629954baea5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 40V, Positive-QTOF | splash10-06si-0000660930-9486de1602a019d7f1f4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 10V, Negative-QTOF | splash10-004i-0000000090-96cc45119cc6a7a3b87b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 20V, Negative-QTOF | splash10-004i-1109750060-3c476507ca8c3f03ae5e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-21:0/i-24:0) 40V, Negative-QTOF | splash10-004i-0009110000-7e787d3ff377adfce389 | 2021-09-24 | Wishart Lab | View Spectrum |
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