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 21:51:53 UTC |
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Update Date | 2022-03-07 02:55:01 UTC |
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HMDB ID | HMDB0036698 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ineketone |
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Description | Ineketone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Ineketone. |
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Structure | CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O3 |
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Average Molecular Weight | 318.457 |
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Monoisotopic Molecular Weight | 318.219494826 |
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IUPAC Name | (4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one |
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Traditional Name | (4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-3,4,4a,5,6,10-hexahydro-2H-phenanthren-9-one |
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CAS Registry Number | 62574-18-9 |
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SMILES | CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O |
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InChI Identifier | InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 |
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InChI Key | BWRPYSJNBVBIRP-FLFBIERCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 206 - 209 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 3.73 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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Ineketone,1TMS,isomer #1 | C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1 | 2467.8 | Semi standard non polar | 33892256 | Ineketone,1TMS,isomer #2 | C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1 | 2498.5 | Semi standard non polar | 33892256 | Ineketone,1TMS,isomer #3 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1 | 2475.9 | Semi standard non polar | 33892256 | Ineketone,2TMS,isomer #1 | C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1 | 2430.9 | Semi standard non polar | 33892256 | Ineketone,2TMS,isomer #2 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1 | 2398.0 | Semi standard non polar | 33892256 | Ineketone,2TMS,isomer #3 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1 | 2453.6 | Semi standard non polar | 33892256 | Ineketone,3TMS,isomer #1 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1 | 2426.9 | Semi standard non polar | 33892256 | Ineketone,3TMS,isomer #1 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C)=C[C@@]3(O[Si](C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C)C1 | 2447.3 | Standard non polar | 33892256 | Ineketone,1TBDMS,isomer #1 | C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1 | 2696.5 | Semi standard non polar | 33892256 | Ineketone,1TBDMS,isomer #2 | C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1 | 2727.3 | Semi standard non polar | 33892256 | Ineketone,1TBDMS,isomer #3 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1 | 2699.4 | Semi standard non polar | 33892256 | Ineketone,2TBDMS,isomer #1 | C=C[C@@]1(C)C=C2C(=O)C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1 | 2856.1 | Semi standard non polar | 33892256 | Ineketone,2TBDMS,isomer #2 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1 | 2861.3 | Semi standard non polar | 33892256 | Ineketone,2TBDMS,isomer #3 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O)C1 | 2883.5 | Semi standard non polar | 33892256 | Ineketone,3TBDMS,isomer #1 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1 | 3070.3 | Semi standard non polar | 33892256 | Ineketone,3TBDMS,isomer #1 | C=C[C@@]1(C)C=C2C(O[Si](C)(C)C(C)(C)C)=C[C@@]3(O[Si](C)(C)C(C)(C)C)[C@@H](CCCC3(C)C)[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1 | 2990.7 | 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 - Ineketone GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-3952000000-1006c8160c7d1d88e8e1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ineketone GC-MS (2 TMS) - 70eV, Positive | splash10-0002-9364800000-95c86c4d4dc84d5e8124 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ineketone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ineketone 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 - Ineketone 10V, Positive-QTOF | splash10-0udi-1049000000-1f3dd474df9e00d86e53 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 20V, Positive-QTOF | splash10-0zgi-5294000000-d77017f76bd283feb5c0 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 40V, Positive-QTOF | splash10-0udi-9110000000-777b777361fed534588c | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 10V, Negative-QTOF | splash10-014i-0049000000-7ee7ff27af6e97ee7acd | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 20V, Negative-QTOF | splash10-014j-0198000000-1d69c16723e9f4f5293d | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 40V, Negative-QTOF | splash10-0udu-3961000000-828538c54fd4777d3046 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 10V, Positive-QTOF | splash10-0gdi-0098000000-c9534cd07c869ed5551f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 20V, Positive-QTOF | splash10-0g29-1092000000-df93db4c89f65ae3b96b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 40V, Positive-QTOF | splash10-00dl-4910000000-b8bd41cc1f5460a4005f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 10V, Negative-QTOF | splash10-014i-0009000000-062ad2a35e11d303cf23 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 20V, Negative-QTOF | splash10-014i-0029000000-1e6be1d5d3a924f57563 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ineketone 40V, Negative-QTOF | splash10-014i-0119000000-33ef195e0209bc1289ba | 2021-09-22 | Wishart Lab | View Spectrum |
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