Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-22 19:51:26 UTC |
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Update Date | 2021-09-14 15:47:55 UTC |
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HMDB ID | HMDB0061155 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Monohydroxyperhexiline |
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Description | Monohydroxyperhexiline is a metabolite of perhexiline. Perhexiline is a prophylactic antianginal agent used primarily in Australia and New Zealand. Perhexiline is thought to act by inhibiting mitochondrial carnitine palmitoyltransferase-1. This shifts myocardial metabolism from fatty acid to glucose utilisation which results in increased ATP production for the same O2 consumption and consequently increases myocardial efficiency. (Wikipedia) |
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Structure | OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1 InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2 |
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Synonyms | Not Available |
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Chemical Formula | C19H35NO |
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Average Molecular Weight | 293.4873 |
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Monoisotopic Molecular Weight | 293.271864747 |
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IUPAC Name | 4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol |
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Traditional Name | 4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol |
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CAS Registry Number | Not Available |
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SMILES | OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1 |
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InChI Identifier | InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2 |
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InChI Key | DZFRYNPJLZCKSC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Cyclohexanols |
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Alternative Parents | |
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Substituents | - Cyclohexanol
- Piperidine
- Cyclic alcohol
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | | Show more...
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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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Monohydroxyperhexiline,1TMS,isomer #1 | C[Si](C)(C)OC1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 | 2410.8 | Semi standard non polar | 33892256 | Monohydroxyperhexiline,1TMS,isomer #2 | C[Si](C)(C)N1CCCCC1CC(C1CCCCC1)C1CCC(O)CC1 | 2529.8 | Semi standard non polar | 33892256 | Monohydroxyperhexiline,2TMS,isomer #1 | C[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C)C2CCCCC2)CC1 | 2500.9 | Semi standard non polar | 33892256 | Monohydroxyperhexiline,2TMS,isomer #1 | C[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C)C2CCCCC2)CC1 | 2614.6 | Standard non polar | 33892256 | Monohydroxyperhexiline,2TMS,isomer #1 | C[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C)C2CCCCC2)CC1 | 3003.3 | Standard polar | 33892256 | Monohydroxyperhexiline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 | 2687.0 | Semi standard non polar | 33892256 | Monohydroxyperhexiline,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCCCC1CC(C1CCCCC1)C1CCC(O)CC1 | 2779.6 | Semi standard non polar | 33892256 | Monohydroxyperhexiline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C(C)(C)C)C2CCCCC2)CC1 | 2990.2 | Semi standard non polar | 33892256 | Monohydroxyperhexiline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C(C)(C)C)C2CCCCC2)CC1 | 3003.0 | Standard non polar | 33892256 | Monohydroxyperhexiline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C(C)(C)C)C2CCCCC2)CC1 | 3197.6 | Standard polar | 33892256 |
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Spectra |
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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 - Monohydroxyperhexiline GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-8190000000-6dcddf40110dfda530f6 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Monohydroxyperhexiline GC-MS (1 TMS) - 70eV, Positive | splash10-0089-9233000000-0788adc8927289d93b22 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Monohydroxyperhexiline 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 - Monohydroxyperhexiline 10V, Positive-QTOF | splash10-004l-0090000000-34289e13404ac427ba32 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 20V, Positive-QTOF | splash10-057l-4190000000-5072efee4ae006e37c21 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 40V, Positive-QTOF | splash10-007o-3390000000-058f264e4f1f3cb3c63a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 10V, Negative-QTOF | splash10-0006-0090000000-f67e2330959ed614625e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 20V, Negative-QTOF | splash10-0006-0090000000-81edaf96688256dae568 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 40V, Negative-QTOF | splash10-001i-9060000000-f57f45033a1104d801e2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 10V, Negative-QTOF | splash10-0006-0090000000-cdcc139fdab8b0bf2bec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 20V, Negative-QTOF | splash10-0006-0090000000-484e9503747f3af8977a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 40V, Negative-QTOF | splash10-0006-2590000000-f6ca31f47700e3bf5645 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 10V, Positive-QTOF | splash10-004l-0090000000-6f29583cad517998bbad | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 20V, Positive-QTOF | splash10-0006-2190000000-3f7335a3ca70e9b5ce73 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 40V, Positive-QTOF | splash10-001j-9110000000-3e397ddb402e87ca10f4 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 46781856 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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