Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:52:42 UTC |
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Update Date | 2021-09-26 22:56:12 UTC |
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HMDB ID | HMDB0246867 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5,6beta-Dihydro PGI2 |
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Description | 6beta-Prostaglandin I1, also known as 6 beta-pgi1 or 5,6b-dihydro PGI2, 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. Based on a literature review a significant number of articles have been published on 6beta-Prostaglandin I1. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,6beta-dihydro pgi2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,6beta-Dihydro PGI2 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCCCCC(O)C=CC1C(O)CC2OC(CCCCC(O)=O)CC12 InChI=1S/C20H34O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24) |
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Synonyms | Value | Source |
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6b-Prostaglandin I1 | Generator | 6Β-prostaglandin I1 | Generator | 5,6b-Dihydro pgi2 | HMDB | 5,6Β-dihydro pgi2 | HMDB | 5,6-Dihydro-pgi2 | HMDB | 5,6-Dihydroprostacyclin | HMDB | 6 beta-PGI1 | HMDB | 6-beta-PGI(1) | HMDB | 5,6-Dihydroprostacyclin, (9alpha,11alpha,13E,15S)-isomer | HMDB | 6beta-PGI1 | HMDB | 5,6 beta-Dihydro-pgi2 | HMDB | 5,6-Dihydro-PGX | HMDB | 5,6-Dihydroprostacyclin, (6R,9alpha,11alpha,13E,15S)-isomer | HMDB | 5,6-Dihydroprostacyclin, (6S,9alpha,11alpha,13E,15S)-(+-)-isomer | HMDB | 5,6-Dihydroprostacyclin, (6R,9alpha,11alpha,13E,15S)-(+-)-isomer | HMDB | 5,6-Dihydroprostaglandin I2 | HMDB | 6-beta-Prostaglandin I1 | HMDB | 6b-Pgi1 | Generator | 6Β-pgi1 | Generator |
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Chemical Formula | C20H34O5 |
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Average Molecular Weight | 354.487 |
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Monoisotopic Molecular Weight | 354.240624195 |
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IUPAC Name | 5-[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid |
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Traditional Name | 5-[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC(O)C=CC1C(O)CC2OC(CCCCC(O)=O)CC12 |
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InChI Identifier | InChI=1S/C20H34O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24) |
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InChI Key | RJADQDXZYFCVHV-UHFFFAOYSA-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
- Fatty alcohol
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5,6beta-Dihydro PGI2,1TMS,isomer #1 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C | 2916.6 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TMS,isomer #1 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C | 2739.9 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TMS,isomer #1 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C | 3898.4 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,1TMS,isomer #2 | CCCCCC(O)C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O)CC21 | 2883.8 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TMS,isomer #2 | CCCCCC(O)C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O)CC21 | 2723.5 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TMS,isomer #2 | CCCCCC(O)C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O)CC21 | 3774.3 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,1TMS,isomer #3 | CCCCCC(O)C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21 | 2830.4 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TMS,isomer #3 | CCCCCC(O)C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21 | 2777.4 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TMS,isomer #3 | CCCCCC(O)C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21 | 3985.4 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,2TMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C | 2880.3 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C | 2767.4 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C | 3455.6 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,2TMS,isomer #2 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21)O[Si](C)(C)C | 2852.5 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TMS,isomer #2 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21)O[Si](C)(C)C | 2853.3 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TMS,isomer #2 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21)O[Si](C)(C)C | 3629.7 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,2TMS,isomer #3 | CCCCCC(O)C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21 | 2819.1 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TMS,isomer #3 | CCCCCC(O)C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21 | 2824.6 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TMS,isomer #3 | CCCCCC(O)C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21 | 3527.1 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,3TMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21)O[Si](C)(C)C | 2842.4 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,3TMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21)O[Si](C)(C)C | 2844.8 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,3TMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C)CC21)O[Si](C)(C)C | 3179.4 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,1TBDMS,isomer #1 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C(C)(C)C | 3169.8 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TBDMS,isomer #1 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C(C)(C)C | 2965.3 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TBDMS,isomer #1 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C(C)(C)C | 3929.4 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,1TBDMS,isomer #2 | CCCCCC(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O)CC21 | 3130.2 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TBDMS,isomer #2 | CCCCCC(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O)CC21 | 2955.2 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TBDMS,isomer #2 | CCCCCC(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O)CC21 | 3825.9 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,1TBDMS,isomer #3 | CCCCCC(O)C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21 | 3082.4 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TBDMS,isomer #3 | CCCCCC(O)C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21 | 3007.2 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,1TBDMS,isomer #3 | CCCCCC(O)C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21 | 3977.4 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,2TBDMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C(C)(C)C | 3365.2 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TBDMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C(C)(C)C | 3188.1 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TBDMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O)CC21)O[Si](C)(C)C(C)(C)C | 3578.5 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,2TBDMS,isomer #2 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21)O[Si](C)(C)C(C)(C)C | 3335.4 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TBDMS,isomer #2 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21)O[Si](C)(C)C(C)(C)C | 3296.5 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TBDMS,isomer #2 | CCCCCC(C=CC1C(O)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21)O[Si](C)(C)C(C)(C)C | 3711.4 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,2TBDMS,isomer #3 | CCCCCC(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21 | 3311.0 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TBDMS,isomer #3 | CCCCCC(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21 | 3252.3 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,2TBDMS,isomer #3 | CCCCCC(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21 | 3634.1 | Standard polar | 33892256 | 5,6beta-Dihydro PGI2,3TBDMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21)O[Si](C)(C)C(C)(C)C | 3539.2 | Semi standard non polar | 33892256 | 5,6beta-Dihydro PGI2,3TBDMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21)O[Si](C)(C)C(C)(C)C | 3425.7 | Standard non polar | 33892256 | 5,6beta-Dihydro PGI2,3TBDMS,isomer #1 | CCCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC2OC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)CC21)O[Si](C)(C)C(C)(C)C | 3360.6 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 5,6beta-Dihydro PGI2 GC-MS (Non-derivatized) - 70eV, Positive | splash10-014r-6894000000-1707b0977f2b4038e876 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6beta-Dihydro PGI2 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6beta-Dihydro PGI2 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6beta-Dihydro PGI2 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6beta-Dihydro PGI2 10V, Positive-QTOF | splash10-0670-0009000000-2be8326fc1a4b984c1e5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6beta-Dihydro PGI2 20V, Positive-QTOF | splash10-014i-6449000000-545e21face071498dfc6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6beta-Dihydro PGI2 40V, Positive-QTOF | splash10-052f-9500000000-53b231b03e5cbc2a225c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6beta-Dihydro PGI2 10V, Negative-QTOF | splash10-0udi-0009000000-00c989a51c2f23b5aa09 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6beta-Dihydro PGI2 20V, Negative-QTOF | splash10-0udi-0009000000-1d16c707e809e91b104d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6beta-Dihydro PGI2 40V, Negative-QTOF | splash10-0kej-1093000000-f251f14a9584b6cbbdec | 2021-10-12 | Wishart Lab | View Spectrum |
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