Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:00:50 UTC |
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Update Date | 2021-09-14 15:44:19 UTC |
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HMDB ID | HMDB0014017 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxyketamine |
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Description | 4-Hydroxyketamine is only found in individuals that have used or taken Ketamine. 4-Hydroxyketamine is a metabolite of Ketamine. 4-hydroxyketamine belongs to the family of Phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
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Structure | CNC1(CC(O)CCC1=O)C1=CC=CC=C1Cl InChI=1S/C13H16ClNO2/c1-15-13(8-9(16)6-7-12(13)17)10-4-2-3-5-11(10)14/h2-5,9,15-16H,6-8H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C13H16ClNO2 |
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Average Molecular Weight | 253.725 |
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Monoisotopic Molecular Weight | 253.086956468 |
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IUPAC Name | 2-(2-chlorophenyl)-4-hydroxy-2-(methylamino)cyclohexan-1-one |
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Traditional Name | 2-(2-chlorophenyl)-4-hydroxy-2-(methylamino)cyclohexan-1-one |
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CAS Registry Number | Not Available |
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SMILES | CNC1(CC(O)CCC1=O)C1=CC=CC=C1Cl |
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InChI Identifier | InChI=1S/C13H16ClNO2/c1-15-13(8-9(16)6-7-12(13)17)10-4-2-3-5-11(10)14/h2-5,9,15-16H,6-8H2,1H3 |
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InChI Key | RHZRNGQIDYHQPV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Halobenzenes |
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Direct Parent | Chlorobenzenes |
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Alternative Parents | |
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Substituents | - Chlorobenzene
- Aralkylamine
- Aryl chloride
- Aryl halide
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Secondary aliphatic amine
- Secondary amine
- Alcohol
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Hydroxyketamine,1TMS,isomer #1 | CNC1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CCC1=O | 2034.3 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,1TMS,isomer #2 | CNC1(C2=CC=CC=C2Cl)CC(O)CC=C1O[Si](C)(C)C | 2124.3 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,1TMS,isomer #3 | CN(C1(C2=CC=CC=C2Cl)CC(O)CCC1=O)[Si](C)(C)C | 2115.1 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,2TMS,isomer #1 | CNC1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CC=C1O[Si](C)(C)C | 2086.2 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,2TMS,isomer #1 | CNC1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CC=C1O[Si](C)(C)C | 2135.4 | Standard non polar | 33892256 | 4-Hydroxyketamine,2TMS,isomer #1 | CNC1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CC=C1O[Si](C)(C)C | 2536.6 | Standard polar | 33892256 | 4-Hydroxyketamine,2TMS,isomer #2 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CCC1=O)[Si](C)(C)C | 2130.7 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,2TMS,isomer #2 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CCC1=O)[Si](C)(C)C | 2245.5 | Standard non polar | 33892256 | 4-Hydroxyketamine,2TMS,isomer #2 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CCC1=O)[Si](C)(C)C | 2531.1 | Standard polar | 33892256 | 4-Hydroxyketamine,2TMS,isomer #3 | CN(C1(C2=CC=CC=C2Cl)CC(O)CC=C1O[Si](C)(C)C)[Si](C)(C)C | 2201.3 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,2TMS,isomer #3 | CN(C1(C2=CC=CC=C2Cl)CC(O)CC=C1O[Si](C)(C)C)[Si](C)(C)C | 1950.2 | Standard non polar | 33892256 | 4-Hydroxyketamine,2TMS,isomer #3 | CN(C1(C2=CC=CC=C2Cl)CC(O)CC=C1O[Si](C)(C)C)[Si](C)(C)C | 2697.2 | Standard polar | 33892256 | 4-Hydroxyketamine,3TMS,isomer #1 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CC=C1O[Si](C)(C)C)[Si](C)(C)C | 2167.8 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,3TMS,isomer #1 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CC=C1O[Si](C)(C)C)[Si](C)(C)C | 2080.1 | Standard non polar | 33892256 | 4-Hydroxyketamine,3TMS,isomer #1 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C)CC=C1O[Si](C)(C)C)[Si](C)(C)C | 2440.4 | Standard polar | 33892256 | 4-Hydroxyketamine,1TBDMS,isomer #1 | CNC1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CCC1=O | 2269.4 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,1TBDMS,isomer #2 | CNC1(C2=CC=CC=C2Cl)CC(O)CC=C1O[Si](C)(C)C(C)(C)C | 2348.1 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,1TBDMS,isomer #3 | CN(C1(C2=CC=CC=C2Cl)CC(O)CCC1=O)[Si](C)(C)C(C)(C)C | 2360.0 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,2TBDMS,isomer #1 | CNC1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CC=C1O[Si](C)(C)C(C)(C)C | 2509.7 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,2TBDMS,isomer #1 | CNC1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CC=C1O[Si](C)(C)C(C)(C)C | 2484.3 | Standard non polar | 33892256 | 4-Hydroxyketamine,2TBDMS,isomer #1 | CNC1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CC=C1O[Si](C)(C)C(C)(C)C | 2731.4 | Standard polar | 33892256 | 4-Hydroxyketamine,2TBDMS,isomer #2 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CCC1=O)[Si](C)(C)C(C)(C)C | 2607.6 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,2TBDMS,isomer #2 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CCC1=O)[Si](C)(C)C(C)(C)C | 2727.0 | Standard non polar | 33892256 | 4-Hydroxyketamine,2TBDMS,isomer #2 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CCC1=O)[Si](C)(C)C(C)(C)C | 2717.7 | Standard polar | 33892256 | 4-Hydroxyketamine,2TBDMS,isomer #3 | CN(C1(C2=CC=CC=C2Cl)CC(O)CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2650.8 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,2TBDMS,isomer #3 | CN(C1(C2=CC=CC=C2Cl)CC(O)CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2302.7 | Standard non polar | 33892256 | 4-Hydroxyketamine,2TBDMS,isomer #3 | CN(C1(C2=CC=CC=C2Cl)CC(O)CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2873.2 | Standard polar | 33892256 | 4-Hydroxyketamine,3TBDMS,isomer #1 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2843.9 | Semi standard non polar | 33892256 | 4-Hydroxyketamine,3TBDMS,isomer #1 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2589.8 | Standard non polar | 33892256 | 4-Hydroxyketamine,3TBDMS,isomer #1 | CN(C1(C2=CC=CC=C2Cl)CC(O[Si](C)(C)C(C)(C)C)CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2701.3 | 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 - 4-Hydroxyketamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-1900000000-005ec274d6d3e3b9f99f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyketamine GC-MS (1 TMS) - 70eV, Positive | splash10-0udi-2910000000-fa5cdfad2deeca45d0a3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyketamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyketamine 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 - 4-Hydroxyketamine 10V, Positive-QTOF | splash10-0f79-0190000000-f7f244f08e433fd174ab | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 20V, Positive-QTOF | splash10-0fri-0390000000-00b802442afd8ac1ff44 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 40V, Positive-QTOF | splash10-0ldr-3900000000-f957e97989baa88dbbd8 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 10V, Negative-QTOF | splash10-0udi-0290000000-99295fa1b38f3e8e7e91 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 20V, Negative-QTOF | splash10-0uxr-0790000000-707042721081f74f5e88 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 40V, Negative-QTOF | splash10-03dl-4910000000-20a7c7bb5d8abb786c2a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 10V, Negative-QTOF | splash10-0udi-0290000000-a1c3c4187fbb5fa5a044 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 20V, Negative-QTOF | splash10-0m60-3960000000-3bf27cb875dd527ba9ac | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 40V, Negative-QTOF | splash10-053u-9420000000-15b934eb1a0e3d10b0a4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 10V, Positive-QTOF | splash10-0uk9-0090000000-6f1e85d3f5819231b5b0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 20V, Positive-QTOF | splash10-0zfr-0980000000-8bcdb411cf5dbb8a266a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyketamine 40V, Positive-QTOF | splash10-0uki-1910000000-dbab2465e2fc1531d1f7 | 2021-09-22 | Wishart Lab | View Spectrum |
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