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 21:50:38 UTC |
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Update Date | 2021-09-26 22:52:37 UTC |
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HMDB ID | HMDB0244702 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide |
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Description | 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide 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 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(3s)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-n-ethylhept-5-enamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide 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 | CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCC1=CC=CC=C1 InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30) |
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Synonyms | Not Available |
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Chemical Formula | C25H37NO4 |
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Average Molecular Weight | 415.574 |
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Monoisotopic Molecular Weight | 415.272258675 |
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IUPAC Name | 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl]-N-ethylhept-5-enamide |
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Traditional Name | 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl]-N-ethylhept-5-enamide |
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CAS Registry Number | Not Available |
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SMILES | CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30) |
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InChI Key | AQOKCDNYWBIDND-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
- Monocyclic benzene moiety
- Cyclopentanol
- Fatty amide
- Benzenoid
- N-acyl-amine
- Cyclic alcohol
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organonitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide | CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCC1=CC=CC=C1 | 4132.8 | Standard polar | 33892256 | 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide | CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCC1=CC=CC=C1 | 2068.4 | Standard non polar | 33892256 | 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide | CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCC1=CC=CC=C1 | 3585.5 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide,4TMS,isomer #1 | CCN(C(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=CC(CCC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C | 3337.4 | Semi standard non polar | 33892256 | 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide,4TMS,isomer #1 | CCN(C(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=CC(CCC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C | 3401.4 | Standard non polar | 33892256 | 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide,4TMS,isomer #1 | CCN(C(=O)CCCC=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=CC(CCC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C | 3618.7 | Standard polar | 33892256 | 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide,4TBDMS,isomer #1 | CCN(C(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4180.3 | Semi standard non polar | 33892256 | 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide,4TBDMS,isomer #1 | CCN(C(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4085.0 | Standard non polar | 33892256 | 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide,4TBDMS,isomer #1 | CCN(C(=O)CCCC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3793.7 | 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 - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-2419000000-01cbf5b797f0f438d1a6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide 10V, Positive-QTOF | splash10-00ls-0009200000-73e1b5344b1922942139 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide 20V, Positive-QTOF | splash10-067j-1139100000-af0949d973b14e6f3c11 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide 40V, Positive-QTOF | splash10-0006-9711100000-ab9a2b1f75dd718a7e7a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide 10V, Negative-QTOF | splash10-03di-0031900000-a254c0c0de4b4706471c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide 20V, Negative-QTOF | splash10-03dj-0029300000-f7b4a623bab1403ce58e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide 40V, Negative-QTOF | splash10-009x-9367000000-ad7524b223adaec377ff | 2021-10-12 | Wishart Lab | View Spectrum |
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