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 22:57:42 UTC |
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Update Date | 2021-09-26 22:54:39 UTC |
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HMDB ID | HMDB0245914 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Ketosphingosine |
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Description | 3-Ketosphingosine belongs to the class of organic compounds known as b'-hydroxy-alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position. Based on a literature review a significant number of articles have been published on 3-Ketosphingosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-ketosphingosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Ketosphingosine 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 | CCCCCCCCCCCCCC=CC(=O)C(N)CO InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H35NO2 |
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Average Molecular Weight | 297.483 |
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Monoisotopic Molecular Weight | 297.266779371 |
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IUPAC Name | 2-amino-1-hydroxyoctadec-4-en-3-one |
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Traditional Name | 2-amino-1-hydroxyoctadec-4-en-3-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCC=CC(=O)C(N)CO |
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InChI Identifier | InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3 |
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InChI Key | VWTPJNGTEYZXFV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as b'-hydroxy-alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position. |
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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 | Carbonyl compounds |
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Direct Parent | b'-hydroxy-alpha,beta-unsaturated ketones |
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Alternative Parents | |
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Substituents | - B'-hydroxy-alpha,beta-unsaturated-ketone
- Beta-hydroxy ketone
- Acryloyl-group
- Alpha-aminoketone
- Enone
- Ketone
- Organic nitrogen compound
- Organonitrogen compound
- Primary aliphatic amine
- Primary alcohol
- Primary amine
- Hydrocarbon derivative
- Amine
- Organic oxide
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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3-Ketosphingosine,2TMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(N)CO[Si](C)(C)C | 2646.9 | Semi standard non polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(N)CO[Si](C)(C)C | 2489.7 | Standard non polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(N)CO[Si](C)(C)C | 3411.0 | Standard polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C)N[Si](C)(C)C | 2553.6 | Semi standard non polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C)N[Si](C)(C)C | 2616.0 | Standard non polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C)N[Si](C)(C)C | 2682.5 | Standard polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO)N[Si](C)(C)C | 2714.5 | Semi standard non polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO)N[Si](C)(C)C | 2630.3 | Standard non polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO)N[Si](C)(C)C | 2934.8 | Standard polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #4 | CCCCCCCCCCCCCC=CC(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C | 2678.9 | Semi standard non polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #4 | CCCCCCCCCCCCCC=CC(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C | 2609.4 | Standard non polar | 33892256 | 3-Ketosphingosine,2TMS,isomer #4 | CCCCCCCCCCCCCC=CC(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C | 2775.1 | Standard polar | 33892256 | 3-Ketosphingosine,3TMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)N[Si](C)(C)C | 2732.8 | Semi standard non polar | 33892256 | 3-Ketosphingosine,3TMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)N[Si](C)(C)C | 2672.6 | Standard non polar | 33892256 | 3-Ketosphingosine,3TMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)N[Si](C)(C)C | 2825.8 | Standard polar | 33892256 | 3-Ketosphingosine,3TMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2736.4 | Semi standard non polar | 33892256 | 3-Ketosphingosine,3TMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2697.9 | Standard non polar | 33892256 | 3-Ketosphingosine,3TMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2572.7 | Standard polar | 33892256 | 3-Ketosphingosine,3TMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO)N([Si](C)(C)C)[Si](C)(C)C | 2802.9 | Semi standard non polar | 33892256 | 3-Ketosphingosine,3TMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO)N([Si](C)(C)C)[Si](C)(C)C | 2624.1 | Standard non polar | 33892256 | 3-Ketosphingosine,3TMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO)N([Si](C)(C)C)[Si](C)(C)C | 2667.5 | Standard polar | 33892256 | 3-Ketosphingosine,4TMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2821.6 | Semi standard non polar | 33892256 | 3-Ketosphingosine,4TMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2634.5 | Standard non polar | 33892256 | 3-Ketosphingosine,4TMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)=C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2486.2 | Standard polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)CO[Si](C)(C)C(C)(C)C | 3126.0 | Semi standard non polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)CO[Si](C)(C)C(C)(C)C | 2863.4 | Standard non polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)CO[Si](C)(C)C(C)(C)C | 3520.5 | Standard polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 3001.5 | Semi standard non polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 2998.5 | Standard non polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 2854.3 | Standard polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO)N[Si](C)(C)C(C)(C)C | 3200.5 | Semi standard non polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO)N[Si](C)(C)C(C)(C)C | 2978.9 | Standard non polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO)N[Si](C)(C)C(C)(C)C | 3038.7 | Standard polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #4 | CCCCCCCCCCCCCC=CC(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3135.3 | Semi standard non polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #4 | CCCCCCCCCCCCCC=CC(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2997.0 | Standard non polar | 33892256 | 3-Ketosphingosine,2TBDMS,isomer #4 | CCCCCCCCCCCCCC=CC(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2902.3 | Standard polar | 33892256 | 3-Ketosphingosine,3TBDMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 3419.5 | Semi standard non polar | 33892256 | 3-Ketosphingosine,3TBDMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 3137.6 | Standard non polar | 33892256 | 3-Ketosphingosine,3TBDMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 3016.6 | Standard polar | 33892256 | 3-Ketosphingosine,3TBDMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3398.8 | Semi standard non polar | 33892256 | 3-Ketosphingosine,3TBDMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3204.5 | Standard non polar | 33892256 | 3-Ketosphingosine,3TBDMS,isomer #2 | CCCCCCCCCCCCCC=CC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2810.4 | Standard polar | 33892256 | 3-Ketosphingosine,3TBDMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3471.6 | Semi standard non polar | 33892256 | 3-Ketosphingosine,3TBDMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3108.7 | Standard non polar | 33892256 | 3-Ketosphingosine,3TBDMS,isomer #3 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2898.1 | Standard polar | 33892256 | 3-Ketosphingosine,4TBDMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3730.7 | Semi standard non polar | 33892256 | 3-Ketosphingosine,4TBDMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3249.8 | Standard non polar | 33892256 | 3-Ketosphingosine,4TBDMS,isomer #1 | CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2839.9 | 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 - 3-Ketosphingosine GC-MS (Non-derivatized) - 70eV, Positive | splash10-03xr-9250000000-1d3961a53afa75635920 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ketosphingosine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ketosphingosine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ketosphingosine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ketosphingosine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ketosphingosine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ketosphingosine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ketosphingosine GC-MS (TBDMS_1_3) - 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 - 3-Ketosphingosine 10V, Positive-QTOF | splash10-0002-0090000000-34fbe962a9a4192a01b7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ketosphingosine 20V, Positive-QTOF | splash10-06rt-8690000000-4b821170b70bbef63ef8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ketosphingosine 40V, Positive-QTOF | splash10-0a4l-9100000000-ce2ce3ecccab73319fce | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ketosphingosine 10V, Negative-QTOF | splash10-014j-0090000000-7731307079b7586da74e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ketosphingosine 20V, Negative-QTOF | splash10-07bk-2090000000-4480bb8d188b604da2cd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ketosphingosine 40V, Negative-QTOF | splash10-0a4l-9110000000-5e092d1eacddda77799a | 2021-10-12 | Wishart Lab | View Spectrum |
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