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 15:00:17 UTC |
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Update Date | 2021-09-14 15:45:34 UTC |
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HMDB ID | HMDB0013872 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Thalidomide arene oxide |
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Description | Thalidomide arene oxide belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review a small amount of articles have been published on Thalidomide arene oxide. |
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Structure | O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC3OC3C=C12 InChI=1S/C13H10N2O5/c16-10-2-1-7(11(17)14-10)15-12(18)5-3-8-9(20-8)4-6(5)13(15)19/h3-4,7-9H,1-2H2,(H,14,16,17) |
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Synonyms | Not Available |
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Chemical Formula | C13H10N2O5 |
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Average Molecular Weight | 274.2289 |
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Monoisotopic Molecular Weight | 274.05897144 |
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IUPAC Name | 3-{3,5-dioxo-1aH,3H,4H,5H,6aH-oxireno[2,3-f]isoindol-4-yl}piperidine-2,6-dione |
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Traditional Name | 3-{3,5-dioxo-1aH,6aH-oxireno[2,3-f]isoindol-4-yl}piperidine-2,6-dione |
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CAS Registry Number | 1488-25-1 |
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SMILES | O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC3OC3C=C12 |
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InChI Identifier | InChI=1S/C13H10N2O5/c16-10-2-1-7(11(17)14-10)15-12(18)5-3-8-9(20-8)4-6(5)13(15)19/h3-4,7-9H,1-2H2,(H,14,16,17) |
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InChI Key | MNALUCRLHVMELD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoindoles and derivatives |
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Sub Class | Isoindolines |
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Direct Parent | Isoindolones |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- Isoindolone
- Isoindole
- Piperidinedione
- Delta-lactam
- Piperidinone
- Carboxylic acid imide, n-substituted
- Piperidine
- N-alkylpyrrolidine
- 2-pyrrolidone
- Pyrrolidone
- Carboxylic acid imide
- Dicarboximide
- Carboxylic acid imide, n-unsubstituted
- Pyrrolidine
- Lactam
- Ether
- Oxirane
- Dialkyl ether
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Organonitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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Thalidomide arene oxide,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)CCC(N2C(=O)C3=CC4OC4C=C3C2=O)C1=O | 2673.3 | Semi standard non polar | 33892256 | Thalidomide arene oxide,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)CCC(N2C(=O)C3=CC4OC4C=C3C2=O)C1=O | 2395.3 | Standard non polar | 33892256 | Thalidomide arene oxide,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)CCC(N2C(=O)C3=CC4OC4C=C3C2=O)C1=O | 4188.8 | Standard polar | 33892256 | Thalidomide arene oxide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)CCC(N2C(=O)C3=CC4OC4C=C3C2=O)C1=O | 2898.5 | Semi standard non polar | 33892256 | Thalidomide arene oxide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)CCC(N2C(=O)C3=CC4OC4C=C3C2=O)C1=O | 2584.0 | Standard non polar | 33892256 | Thalidomide arene oxide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)CCC(N2C(=O)C3=CC4OC4C=C3C2=O)C1=O | 4234.4 | 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 - Thalidomide arene oxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f7o-6590000000-a7fc735d7e78836a2b05 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thalidomide arene oxide 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 - Thalidomide arene oxide 10V, Positive-QTOF | splash10-004i-0090000000-1a6c97be171d50b6ebce | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 20V, Positive-QTOF | splash10-0kdi-1190000000-69e7b3abdde425feff1b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 40V, Positive-QTOF | splash10-0006-9310000000-13b91ffd1863719a04dd | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 10V, Negative-QTOF | splash10-00di-0190000000-557e4588bda387c27cfc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 20V, Negative-QTOF | splash10-022c-3490000000-f29bce6422796af5d7ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 40V, Negative-QTOF | splash10-01ox-9300000000-cfdab0e72454036ba4c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 10V, Positive-QTOF | splash10-01t9-0790000000-378e78b08711044e8368 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 20V, Positive-QTOF | splash10-01t9-0490000000-31ef1188d9e6391ea596 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 40V, Positive-QTOF | splash10-0fmj-0950000000-d0d3bd1eb82162de1280 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 10V, Negative-QTOF | splash10-00di-0290000000-f3011e6c100397dfbd06 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 20V, Negative-QTOF | splash10-00di-1490000000-a4efeb2dd36428018fab | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thalidomide arene oxide 40V, Negative-QTOF | splash10-01vo-4920000000-915e71e92e800217921e | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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