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 17:31:56 UTC |
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Update Date | 2022-03-07 02:52:14 UTC |
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HMDB ID | HMDB0029668 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Eremopetasinorol |
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Description | Eremopetasinorol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Based on a literature review a significant number of articles have been published on Eremopetasinorol. |
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Structure | CC1C(O)CCC2CC(=CC12C)C(C)=O InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C13H20O2 |
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Average Molecular Weight | 208.2967 |
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Monoisotopic Molecular Weight | 208.146329884 |
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IUPAC Name | 1-(5-hydroxy-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-2-yl)ethan-1-one |
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Traditional Name | 1-(5-hydroxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl)ethanone |
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CAS Registry Number | 182127-77-1 |
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SMILES | CC1C(O)CCC2CC(=CC12C)C(C)=O |
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InChI Identifier | InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3 |
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InChI Key | GBUDXEBRIWMUIF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. |
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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 | Cyclic alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Cyclic alcohol
- Secondary alcohol
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 2063 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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Eremopetasinorol,1TMS,isomer #1 | CC(=O)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)C1 | 1862.9 | Semi standard non polar | 33892256 | Eremopetasinorol,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(O)C2C)C1 | 1853.7 | Semi standard non polar | 33892256 | Eremopetasinorol,2TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)C1 | 1898.9 | Semi standard non polar | 33892256 | Eremopetasinorol,2TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)C1 | 1806.0 | Standard non polar | 33892256 | Eremopetasinorol,1TBDMS,isomer #1 | CC(=O)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)C1 | 2114.1 | Semi standard non polar | 33892256 | Eremopetasinorol,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(O)C2C)C1 | 2107.2 | Semi standard non polar | 33892256 | Eremopetasinorol,2TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)C1 | 2364.6 | Semi standard non polar | 33892256 | Eremopetasinorol,2TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)C1 | 2232.2 | 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 - Eremopetasinorol GC-MS (Non-derivatized) - 70eV, Positive | splash10-002s-1900000000-0a02ef256707d2e2b545 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Eremopetasinorol GC-MS (1 TMS) - 70eV, Positive | splash10-0g4l-1490000000-f2a33e9405c32d7242c3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Eremopetasinorol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Eremopetasinorol 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 - Eremopetasinorol 10V, Positive-QTOF | splash10-052f-0940000000-43ca894fbff3e59ba680 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Positive-QTOF | splash10-052f-0910000000-9179026e26f96f8081cc | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Positive-QTOF | splash10-0gi0-8900000000-b6c35b8260e799ffc5b4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 10V, Negative-QTOF | splash10-0a4i-0290000000-3843942af428073d3a6d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Negative-QTOF | splash10-0aor-0950000000-673d41f6f938e51169b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Negative-QTOF | splash10-00kb-0900000000-3e16960e4c691c78ce68 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 10V, Negative-QTOF | splash10-0a4i-0190000000-37bc037267c1b68a5867 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Negative-QTOF | splash10-0a4i-0690000000-61e16188020292cf0600 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Negative-QTOF | splash10-0a4j-0930000000-b8bdd94eafc689128237 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 10V, Positive-QTOF | splash10-0a4l-0960000000-b7665201db969d9b0d78 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 20V, Positive-QTOF | splash10-059f-0910000000-040abeade2612708cb18 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasinorol 40V, Positive-QTOF | splash10-0q2c-7900000000-b458939dbf651c0e8afc | 2021-09-24 | Wishart Lab | View Spectrum |
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