Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:40:42 UTC |
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Update Date | 2022-03-07 02:53:54 UTC |
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HMDB ID | HMDB0033903 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione |
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Description | 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione, also known as 1,2,3,6-tetrahydrophthalimide or cis-4-cycloxexene-1,2-dicarboximide, 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 very few articles have been published on 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione. |
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Structure | InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11) |
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Synonyms | Value | Source |
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3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione | Generator | 3Α,4,7,7α-tetrahydro-1H-isoindole-1,3(2H)-dione | Generator | cis-4-Cycloxexene-1,2-dicarboximide | HMDB | 1,2,3,6-Tetrahydrophthalimide | HMDB | 1,2,5,6-Tetrahydrophthalimide | HMDB | 3-alpha,4,7,7-alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione | HMDB | 3a,4,7,7a-Tetrahydro-cis-1H-isoindole-1,3(2H)-dione | HMDB | 3a,4,7,7a-Tetrahydro-isoindole-1,3-dione | HMDB | 4-Cyclohexene-1,2-dicarboximide | HMDB | cis-4-Cyclohexene-1,2-dicarboximide | HMDB | delta(4)-Tetrahydrophthalimide | HMDB | Laquo deltaraquo 4-tetrahydrophthalimide | HMDB | Tetrahydrophthalic acid imide | HMDB | Tetrahydrophthalimide | HMDB |
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Chemical Formula | C8H9NO2 |
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Average Molecular Weight | 151.1626 |
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Monoisotopic Molecular Weight | 151.063328537 |
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IUPAC Name | 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione |
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Traditional Name | 3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione |
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CAS Registry Number | 85-40-5 |
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SMILES | O=C1NC(=O)C2CC=CCC12 |
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InChI Identifier | InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11) |
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InChI Key | CIFFBTOJCKSRJY-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 | - Isoindolone
- Isoindole
- 2-pyrrolidone
- Pyrrolidone
- Carboxylic acid imide
- Dicarboximide
- Pyrrolidine
- Carboxylic acid imide, n-unsubstituted
- Lactam
- Carboxylic acid derivative
- Azacycle
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione | O=C1NC(=O)C2CC=CCC12 | 2462.6 | Standard polar | 33892256 | 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione | O=C1NC(=O)C2CC=CCC12 | 1392.3 | Standard non polar | 33892256 | 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione | O=C1NC(=O)C2CC=CCC12 | 1456.0 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)C2CC=CCC2C1=O | 1546.6 | Semi standard non polar | 33892256 | 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)C2CC=CCC2C1=O | 1521.3 | Standard non polar | 33892256 | 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)C2CC=CCC2C1=O | 1776.4 | Semi standard non polar | 33892256 | 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)C2CC=CCC2C1=O | 1755.5 | Standard non 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 - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kcr-9700000000-2366df83bc510a9f2170 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 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 - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 10V, Positive-QTOF | splash10-0udi-0900000000-fa22ebb6434566df4688 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 20V, Positive-QTOF | splash10-0udi-2900000000-490f1bff983d8ad669df | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 40V, Positive-QTOF | splash10-0udi-9100000000-713b1d0c328d8016a16e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 10V, Negative-QTOF | splash10-0udi-0900000000-c0721d352ed2df3fa400 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 20V, Negative-QTOF | splash10-0udi-2900000000-182e1958dc703e0068e5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 40V, Negative-QTOF | splash10-0006-9100000000-73da5252a3426dcb602a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 10V, Positive-QTOF | splash10-0udi-0900000000-00ad05f28905520632a9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 20V, Positive-QTOF | splash10-0udi-3900000000-20beb8540bc745ffd8cd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 40V, Positive-QTOF | splash10-004i-9100000000-0fbdc6d0b5d99c6c8081 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 10V, Negative-QTOF | splash10-0udi-0900000000-c294e68376c4342ea785 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 20V, Negative-QTOF | splash10-0f6x-7900000000-ba594b660935271ee0ea | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione 40V, Negative-QTOF | splash10-0006-9400000000-56a4f315351136f38373 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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