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 06:27:59 UTC |
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Update Date | 2022-11-30 19:26:24 UTC |
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HMDB ID | HMDB0115929 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(i-24:0/20:0) |
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Description | PA(i-24:0/20:0) 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-24:0/20:0), in particular, consists of one chain of isotetracosanoic acid at the C-1 position and one chain of arachidic 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)CCCCCCCCCCCCCCCCCCC InChI=1S/C47H93O8P/c1-4-5-6-7-8-9-10-11-12-15-20-23-26-29-32-35-38-41-47(49)55-45(43-54-56(50,51)52)42-53-46(48)40-37-34-31-28-25-22-19-17-14-13-16-18-21-24-27-30-33-36-39-44(2)3/h44-45H,4-43H2,1-3H3,(H2,50,51,52)/t45-/m1/s1 |
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Synonyms | Value | Source |
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1-isotetracosanoyl-2-arachidoyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-isotetracosanoyl-2-arachidoyl-sn-phosphatidic acid | SMPDB, HMDB | PA(i-24:0/20:0) | SMPDB | PA(44:0) | SMPDB, HMDB | Phosphatidic acid(i-24:0/20:0) | SMPDB, HMDB | Phosphatidic acid(44:0) | SMPDB, HMDB | Phosphatidate(i-24:0/20:0) | SMPDB, HMDB | Phosphatidate(44:0) | SMPDB, HMDB | [(2R)-2-(Icosanoyloxy)-3-[(22-methyltricosanoyl)oxy]propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C47H93O8P |
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Average Molecular Weight | 817.227 |
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Monoisotopic Molecular Weight | 816.660806953 |
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IUPAC Name | [(2R)-2-(icosanoyloxy)-3-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid |
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Traditional Name | (2R)-2-(icosanoyloxy)-3-[(22-methyltricosanoyl)oxy]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)CCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C47H93O8P/c1-4-5-6-7-8-9-10-11-12-15-20-23-26-29-32-35-38-41-47(49)55-45(43-54-56(50,51)52)42-53-46(48)40-37-34-31-28-25-22-19-17-14-13-16-18-21-24-27-30-33-36-39-44(2)3/h44-45H,4-43H2,1-3H3,(H2,50,51,52)/t45-/m1/s1 |
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InChI Key | PUEXKSPUXJZGSC-WBVITSLISA-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-24:0/20:0) 10V, Positive-QTOF | splash10-00kb-1179450640-7d25e8476f97265ef1ce | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 20V, Positive-QTOF | splash10-0f6t-4398420500-e143dbbdfb03601b0ed6 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 40V, Positive-QTOF | splash10-0zi1-2397400300-1df4c2a3b2bf2048a100 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 10V, Negative-QTOF | splash10-014j-3009020020-c8ef9acb31b451c8cb0b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 20V, Negative-QTOF | splash10-004j-9005000000-a4962575b5875d7ac632 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 40V, Negative-QTOF | splash10-004i-9000000000-85d160ec4d80b210f836 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 10V, Negative-QTOF | splash10-014i-0000000090-6f3b76d74565ae136159 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 20V, Negative-QTOF | splash10-0gb9-1109570060-8ed458fbd4c933a05026 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 40V, Negative-QTOF | splash10-02t9-0009110000-4dde93e8979d12115bcc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 10V, Positive-QTOF | splash10-000i-0000000090-6116c7702369a7227134 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 20V, Positive-QTOF | splash10-000o-0000000990-e7cff36bc3608f84bf69 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 40V, Positive-QTOF | splash10-009i-0000990460-bd8283d40953c6ad2024 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 10V, Positive-QTOF | splash10-00kb-0000000950-8fb0bcb0bb21940492e0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 20V, Positive-QTOF | splash10-014i-0000000790-ded9457df5489a442b58 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(i-24:0/20:0) 40V, Positive-QTOF | splash10-066s-0000550910-b751a18cead545fd00ad | 2021-09-25 | Wishart Lab | View Spectrum |
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