Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 15:30:27 UTC |
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Update Date | 2021-09-23 15:30:27 UTC |
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HMDB ID | HMDB0302206 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Prostaglandin E-1 |
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Description | Prostaglandin e-1 is a member of the class of compounds known as prostaglandins and related compounds. Prostaglandins and related compounds are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Prostaglandin e-1 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Prostaglandin e-1 can be found in garden onion and soft-necked garlic, which makes prostaglandin e-1 a potential biomarker for the consumption of these food products. |
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Structure | CCCCCC(O)\C=C\C1C(O)CC(=O)C1CCCCCCC(O)=O InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+ |
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Synonyms | Value | Source |
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7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoate | Generator |
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Chemical Formula | C20H34O5 |
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Average Molecular Weight | 354.481 |
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Monoisotopic Molecular Weight | 354.240624198 |
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IUPAC Name | 7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid |
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Traditional Name | prostaglandin E1 |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC(O)\C=C\C1C(O)CC(=O)C1CCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+ |
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InChI Key | GMVPRGQOIOIIMI-OUKQBFOZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Eicosanoids |
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Direct Parent | Prostaglandins and related compounds |
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Alternative Parents | |
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Substituents | - Prostaglandin skeleton
- Long-chain fatty acid
- Fatty alcohol
- Hydroxy fatty acid
- Cyclopentanol
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Prostaglandin E-1,4TMS,isomer #1 | CCCCCC(/C=C/C1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C | 2870.4 | Semi standard non polar | 33892256 | Prostaglandin E-1,4TMS,isomer #1 | CCCCCC(/C=C/C1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C | 2873.7 | Standard non polar | 33892256 | Prostaglandin E-1,4TMS,isomer #1 | CCCCCC(/C=C/C1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C | 2962.3 | Standard polar | 33892256 | Prostaglandin E-1,4TMS,isomer #2 | CCCCCC(/C=C/C1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2888.6 | Semi standard non polar | 33892256 | Prostaglandin E-1,4TMS,isomer #2 | CCCCCC(/C=C/C1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2857.8 | Standard non polar | 33892256 | Prostaglandin E-1,4TMS,isomer #2 | CCCCCC(/C=C/C1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3051.2 | Standard polar | 33892256 | Prostaglandin E-1,4TBDMS,isomer #1 | CCCCCC(/C=C/C1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3767.3 | Semi standard non polar | 33892256 | Prostaglandin E-1,4TBDMS,isomer #1 | CCCCCC(/C=C/C1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3532.3 | Standard non polar | 33892256 | Prostaglandin E-1,4TBDMS,isomer #1 | CCCCCC(/C=C/C1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3254.0 | Standard polar | 33892256 | Prostaglandin E-1,4TBDMS,isomer #2 | CCCCCC(/C=C/C1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3837.1 | Semi standard non polar | 33892256 | Prostaglandin E-1,4TBDMS,isomer #2 | CCCCCC(/C=C/C1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3413.4 | Standard non polar | 33892256 | Prostaglandin E-1,4TBDMS,isomer #2 | CCCCCC(/C=C/C1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3296.6 | 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 - Prostaglandin E-1 10V, Positive-QTOF | splash10-00kr-0019000000-8df8823c74db989620bf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 20V, Positive-QTOF | splash10-0673-4297000000-470e93d0689f9efe2bf4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 40V, Positive-QTOF | splash10-06du-9120000000-617b73c4fa8e71daf174 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 10V, Negative-QTOF | splash10-0udi-0019000000-67bf705be88aef628788 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 20V, Negative-QTOF | splash10-0k9l-2159000000-ea5fde7ba374a4b745ac | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 40V, Negative-QTOF | splash10-0a4i-9420000000-64831d7733e0f1578bc7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 10V, Positive-QTOF | splash10-014i-0009000000-d7129111eaa36a9cd487 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 20V, Positive-QTOF | splash10-014i-7369000000-67c0756e11758bfc63bd | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 40V, Positive-QTOF | splash10-05mo-9600000000-b116946f56f764ec762e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 10V, Negative-QTOF | splash10-0fri-0009000000-923c8a53409a3df92c03 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 20V, Negative-QTOF | splash10-000i-0069000000-1771266ae55287330e24 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prostaglandin E-1 40V, Negative-QTOF | splash10-001v-9481000000-4f3fb6bba04c2db22a67 | 2021-10-21 | Wishart Lab | View Spectrum |
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