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 02:40:33 UTC |
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Update Date | 2022-11-30 19:25:54 UTC |
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HMDB ID | HMDB0114775 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | PA(10:0/19:0) |
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Description | PA(10:0/19:0) 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(10:0/19:0), in particular, consists of one chain of capric 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)CCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC InChI=1S/C32H63O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/t30-/m1/s1 |
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Synonyms | Value | Source |
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1-decanoyl-2-nonadecyloyl-sn-glycero-3-phosphate | SMPDB, HMDB | 1-decanoyl-2-nonadecyloyl-sn-phosphatidic acid | SMPDB, HMDB | PA(29:0) | SMPDB, HMDB | Phosphatidic acid(10:0/19:0) | SMPDB, HMDB | Phosphatidic acid(29:0) | SMPDB, HMDB | Phosphatidate(10:0/19:0) | SMPDB, HMDB | Phosphatidate(29:0) | SMPDB, HMDB | PA(10:0/19:0) | SMPDB | [(2R)-3-(Decanoyloxy)-2-(nonadecanoyloxy)propoxy]phosphonate | Generator, HMDB |
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Chemical Formula | C32H63O8P |
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Average Molecular Weight | 606.822 |
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Monoisotopic Molecular Weight | 606.426055987 |
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IUPAC Name | [(2R)-3-(decanoyloxy)-2-(nonadecanoyloxy)propoxy]phosphonic acid |
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Traditional Name | (2R)-3-(decanoyloxy)-2-(nonadecanoyloxy)propoxyphosphonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](COC(=O)CCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C32H63O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/t30-/m1/s1 |
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InChI Key | ZZDUAEOONJIVFC-SSEXGKCCSA-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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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PA(10:0/19:0),1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C | 4194.2 | Semi standard non polar | 33892256 | PA(10:0/19:0),1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C | 3843.9 | Standard non polar | 33892256 | PA(10:0/19:0),1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C | 5300.9 | Standard polar | 33892256 | PA(10:0/19:0),2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 4188.1 | Semi standard non polar | 33892256 | PA(10:0/19:0),2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 3859.8 | Standard non polar | 33892256 | PA(10:0/19:0),2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 4603.7 | Standard polar | 33892256 | PA(10:0/19:0),1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C | 4446.7 | Semi standard non polar | 33892256 | PA(10:0/19:0),1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C | 3975.8 | Standard non polar | 33892256 | PA(10:0/19:0),1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C | 5313.6 | Standard polar | 33892256 | PA(10:0/19:0),2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4728.0 | Semi standard non polar | 33892256 | PA(10:0/19:0),2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4088.9 | Standard non polar | 33892256 | PA(10:0/19:0),2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4696.8 | Standard polar | 33892256 |
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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(10:0/19:0) 10V, Positive-QTOF | splash10-0a4i-1795344000-a4e00387d42d10d141fa | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 20V, Positive-QTOF | splash10-0a5j-2693130000-fd0a09cb945f21be2084 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 40V, Positive-QTOF | splash10-0h09-1590120000-ad37489f050d007d3374 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 10V, Negative-QTOF | splash10-0kka-4933003000-0009e58c091068828d15 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 20V, Negative-QTOF | splash10-004i-9500000000-108778bc74cc55289443 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 40V, Negative-QTOF | splash10-004i-9000000000-1415d182c7c6ab2fd2d0 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 10V, Positive-QTOF | splash10-052r-0000095000-10040278e17cdf8e2b1d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 20V, Positive-QTOF | splash10-0a4i-0000079000-83aacdf08e245fc75008 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 40V, Positive-QTOF | splash10-0a4i-0005591000-bf6449aff902ff32c238 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 10V, Positive-QTOF | splash10-004i-0000009000-4f382e7dcbbb21ffa0ed | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 20V, Positive-QTOF | splash10-0060-0000099000-efbb313f5c325104c841 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 40V, Positive-QTOF | splash10-057i-0009946000-62c07954e10d543d3af9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 10V, Negative-QTOF | splash10-0a4i-0000009000-63dc42467a9dc60bce78 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 20V, Negative-QTOF | splash10-0a4i-1659607000-32e02665db5f71004ee8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - PA(10:0/19:0) 40V, Negative-QTOF | splash10-00dj-1952201000-038923430658a02e70b3 | 2021-09-22 | Wishart Lab | View Spectrum |
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