Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 20:45:56 UTC |
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Update Date | 2021-09-26 23:16:10 UTC |
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HMDB ID | HMDB0258925 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | tetranor-PGFM |
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Description | 8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid 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 very few articles have been published on 8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetranor-pgfm is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically tetranor-PGFM 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 | OC1CC(O)C(CCC(=O)CCCCC(O)=O)C1CCC(O)=O InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23) |
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Synonyms | Value | Source |
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8-[2-(2-Carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoate | Generator | 5 alpha,7 alpha-Dihydroxy-11-ketotetranorprostane-1,16-dioic acid | MeSH | 9,11-Dihydroxy-15-oxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid | MeSH | Prostaglandin F-main urinary metabolite | MeSH | 9alpha, 11alpha-Dihydroxy-15-oxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid | MeSH | PGF2alpha UM | MeSH | Prostaglandin F2alpha urinary metabolite | MeSH | PGF-Main urinary metabolite | MeSH | 5,7-Dihydroxy-11-keto-tetranorprosta-1,16-dioic acid | MeSH | PGF-MUM | MeSH | Prostaglandin F-m | MeSH | 5,7-DKPDA | MeSH | 5 alpha,7 alpha-Dihydroxy-11-ketotetranorprostane 1,16-dioic acid | MeSH | PGF-m | MeSH | 9 alpha,11 alpha-Dihydroxy-15-oxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid | MeSH | 9,11-DPPCPA | MeSH |
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Chemical Formula | C16H26O7 |
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Average Molecular Weight | 330.377 |
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Monoisotopic Molecular Weight | 330.167853177 |
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IUPAC Name | 8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid |
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Traditional Name | 8-[2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1CC(O)C(CCC(=O)CCCCC(O)=O)C1CCC(O)=O |
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InChI Identifier | InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23) |
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InChI Key | IGRHJCFWWOQYQE-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
- Medium-chain keto acid
- Cyclopentanol
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- 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 | 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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tetranor-PGFM,5TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2864.2 | Semi standard non polar | 33892256 | tetranor-PGFM,5TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2890.2 | Standard non polar | 33892256 | tetranor-PGFM,5TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC(=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2948.6 | Standard polar | 33892256 | tetranor-PGFM,5TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2863.6 | Semi standard non polar | 33892256 | tetranor-PGFM,5TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2901.6 | Standard non polar | 33892256 | tetranor-PGFM,5TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCC=C(CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2920.8 | 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 - tetranor-PGFM GC-MS (Non-derivatized) - 70eV, Positive | splash10-06ri-1592000000-084c7f072f0327216197 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - tetranor-PGFM GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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