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 04:43:58 UTC |
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Update Date | 2022-11-30 19:26:12 UTC |
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HMDB ID | HMDB0115446 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(24:0/22:0) |
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Description | PA(24:0/22:0) 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(24:0/22:0), in particular, consists of one chain of lignoceric 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)CCCCCCCCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C49H97O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h47H,3-46H2,1-2H3,(H2,52,53,54)/t47-/m1/s1 |
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Synonyms | Value | Source |
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1-lignoceroyl-2-behenoyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-lignoceroyl-2-behenoyl-sn-phosphatidic acid | SMPDB, HMDB | PA(46:0) | SMPDB, HMDB | Phosphatidic acid(24:0/22:0) | SMPDB, HMDB | Phosphatidic acid(46:0) | SMPDB, HMDB | Phosphatidate(24:0/22:0) | SMPDB, HMDB | Phosphatidate(46:0) | SMPDB, HMDB | PA(24:0/22:0) | SMPDB | [(2R)-2-(Docosanoyloxy)-3-(tetracosanoyloxy)propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C49H97O8P |
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Average Molecular Weight | 845.281 |
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Monoisotopic Molecular Weight | 844.692107081 |
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IUPAC Name | [(2R)-2-(docosanoyloxy)-3-(tetracosanoyloxy)propoxy]phosphonic acid |
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Traditional Name | (2R)-2-(docosanoyloxy)-3-(tetracosanoyloxy)propoxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C49H97O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h47H,3-46H2,1-2H3,(H2,52,53,54)/t47-/m1/s1 |
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InChI Key | YQLQYDKPIOLBMO-QZNUWAOFSA-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 | Naturally occurring processBiological processBiochemical pathwayMetabolic pathway- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/24:0) (PathBank: SMP0020177)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/14:1(9Z)) (PathBank: SMP0020178)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/16:1(9Z)) (PathBank: SMP0020179)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/18:1(11Z)) (PathBank: SMP0020180)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/18:1(9Z)) (PathBank: SMP0020181)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/20:1(11Z)) (PathBank: SMP0020182)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/20:3(5Z,8Z,11Z)) (PathBank: SMP0020183)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/22:1(13Z)) (PathBank: SMP0020184)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/24:1(15Z)) (PathBank: SMP0020185)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/18:2(9Z,12Z)) (PathBank: SMP0020186)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/18:3(6Z,9Z,12Z)) (PathBank: SMP0020187)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/20:4(5Z,8Z,11Z,14Z)) (PathBank: SMP0020188)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/22:2(13Z,16Z)) (PathBank: SMP0020189)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/22:4(7Z,10Z,13Z,16Z)) (PathBank: SMP0020190)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/22:5(4Z,7Z,10Z,13Z,16Z)) (PathBank: SMP0020191)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0020192)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/18:4(6Z,9Z,12Z,15Z)) (PathBank: SMP0020193)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/20:4(8Z,11Z,14Z,17Z)) (PathBank: SMP0020194)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/20:5(5Z,8Z,11Z,14Z,17Z)) (PathBank: SMP0020195)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/22:5(7Z,10Z,13Z,16Z,19Z)) (PathBank: SMP0020196)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (PathBank: SMP0020197)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/20:2(11Z,14Z)) (PathBank: SMP0037049)
- De Novo Triacylglycerol Biosynthesis TG(24:0/22:0/20:3(8Z,11Z,14Z)) (PathBank: SMP0037050)
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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(24:0/22:0) 10V, Positive-QTOF | splash10-0fft-1009230140-27890b16817ce60a2d92 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 20V, Positive-QTOF | splash10-0pka-2109210210-369c0f74d95813d58117 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 40V, Positive-QTOF | splash10-0adi-1119413200-67b27ad8124c3466b6bd | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 10V, Negative-QTOF | splash10-00mn-3009020020-85de1c3fd92d509c0f2a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 20V, Negative-QTOF | splash10-004j-9006000000-0ee53e772e5908b6a480 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 40V, Negative-QTOF | splash10-004i-9000000000-82d5482e5c1e29c25637 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 10V, Positive-QTOF | splash10-004j-0000000090-993fcf8a16215b564acc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 20V, Positive-QTOF | splash10-0002-0000000590-e8f2c6cbf5d195400324 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 40V, Positive-QTOF | splash10-054k-0000660930-070210503d30c6f77e4a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 10V, Negative-QTOF | splash10-0006-0000000090-5abd5a5f2f1ad84db267 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 20V, Negative-QTOF | splash10-0v0f-1109570060-d5589eab9895544bb269 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 40V, Negative-QTOF | splash10-014r-0009110000-55298042402d0b07db8d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 10V, Positive-QTOF | splash10-014i-0000000090-edae6edd0d62f4334fbb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 20V, Positive-QTOF | splash10-014i-0000000990-a5386eafc2bb9325a66c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(24:0/22:0) 40V, Positive-QTOF | splash10-014j-0000390340-8381371b87c702106470 | 2021-09-25 | Wishart Lab | View Spectrum |
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