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 17:34:22 UTC |
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Update Date | 2023-02-21 17:19:26 UTC |
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HMDB ID | HMDB0030039 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Jasmolone |
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Description | Jasmolone belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review a small amount of articles have been published on Jasmolone. |
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Structure | InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+ |
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Synonyms | Value | Source |
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4-Hydroxy-3-methyl-2-(2-pentenyl)-2-cyclopenten-1-one, 9ci | HMDB | Jasmololone | HMDB |
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Chemical Formula | C11H16O2 |
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Average Molecular Weight | 180.2435 |
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Monoisotopic Molecular Weight | 180.115029756 |
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IUPAC Name | 4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one |
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Traditional Name | 4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one |
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CAS Registry Number | 54383-66-3 |
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SMILES | CC\C=C\CC1=C(C)C(O)CC1=O |
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InChI Identifier | InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+ |
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InChI Key | SVRKACAGHUZSGU-SNAWJCMRSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
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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 | Secondary alcohols |
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Alternative Parents | |
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Substituents | - Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic 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 | 3385 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Jasmolone,1TMS,isomer #1 | CC/C=C/CC1=C(C)C(O[Si](C)(C)C)CC1=O | 1629.7 | Semi standard non polar | 33892256 | Jasmolone,1TMS,isomer #2 | CC/C=C/CC1=C(C)C(O)C=C1O[Si](C)(C)C | 1619.1 | Semi standard non polar | 33892256 | Jasmolone,2TMS,isomer #1 | CC/C=C/CC1=C(C)C(O[Si](C)(C)C)C=C1O[Si](C)(C)C | 1733.9 | Semi standard non polar | 33892256 | Jasmolone,2TMS,isomer #1 | CC/C=C/CC1=C(C)C(O[Si](C)(C)C)C=C1O[Si](C)(C)C | 1717.8 | Standard non polar | 33892256 | Jasmolone,1TBDMS,isomer #1 | CC/C=C/CC1=C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O | 1858.0 | Semi standard non polar | 33892256 | Jasmolone,1TBDMS,isomer #2 | CC/C=C/CC1=C(C)C(O)C=C1O[Si](C)(C)C(C)(C)C | 1853.6 | Semi standard non polar | 33892256 | Jasmolone,2TBDMS,isomer #1 | CC/C=C/CC1=C(C)C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2177.7 | Semi standard non polar | 33892256 | Jasmolone,2TBDMS,isomer #1 | CC/C=C/CC1=C(C)C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2070.9 | 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 - Jasmolone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bti-4900000000-8b3856f3183088398a8c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Jasmolone GC-MS (1 TMS) - 70eV, Positive | splash10-059i-9530000000-a1a2a28c0ec1733fa5eb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Jasmolone 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 - Jasmolone 10V, Positive-QTOF | splash10-03e9-1900000000-a6dfc9535deadc4321c2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 20V, Positive-QTOF | splash10-0r30-9700000000-7f307b052bde9c7bf0da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 40V, Positive-QTOF | splash10-0fbc-9100000000-be6d1799142856cce024 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 10V, Negative-QTOF | splash10-004i-0900000000-1a8514698734c85c3456 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 20V, Negative-QTOF | splash10-004i-1900000000-da43fb26a93cdf280605 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 40V, Negative-QTOF | splash10-0aou-9600000000-49056d5fc6d1860d2685 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 10V, Positive-QTOF | splash10-08gi-2900000000-494dff5ef5a5f2fda870 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 20V, Positive-QTOF | splash10-0a4i-5900000000-370593b60e8da604304b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 40V, Positive-QTOF | splash10-052f-9100000000-d5259ac95862a7a64eb2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 10V, Negative-QTOF | splash10-01t9-0900000000-b25d84f359ce2bb087b9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 20V, Negative-QTOF | splash10-03fr-0900000000-396f9c1f4ef4f3b53909 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Jasmolone 40V, Negative-QTOF | splash10-0abd-5900000000-5c69daf1b53a4f118474 | 2021-09-23 | 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) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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