Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 04:46:11 UTC |
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Update Date | 2021-09-24 04:46:11 UTC |
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HMDB ID | HMDB0303805 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Oxo-alpha-ionol |
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Description | 3-oxo-alpha-ionol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3-oxo-alpha-ionol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-oxo-alpha-ionol is a spice tasting compound found in common grape, which makes 3-oxo-alpha-ionol a potential biomarker for the consumption of this food product. 3-oxo-alpha-ionol may be a unique S.cerevisiae (yeast) metabolite. |
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Structure | CC(O)\C=C\C1C(C)=CC(=O)CC1(C)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+ |
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Synonyms | Value | Source |
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3-oxo-a-Ionol | Generator | 3-oxo-Α-ionol | Generator |
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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 | 4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one |
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Traditional Name | 4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC(O)\C=C\C1C(C)=CC(=O)CC1(C)C |
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InChI Identifier | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+ |
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InChI Key | MDCGEAGEQVMWPE-AATRIKPKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Cyclofarsesane sesquiterpenoid
- Megastigmane sesquiterpenoid
- Sesquiterpenoid
- Ionone derivative
- Cyclohexenone
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Oxo-alpha-ionol,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)O[Si](C)(C)C | 1789.3 | Semi standard non polar | 33892256 | 3-Oxo-alpha-ionol,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)O[Si](C)(C)C | 1788.6 | Standard non polar | 33892256 | 3-Oxo-alpha-ionol,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1/C=C/C(C)O[Si](C)(C)C | 1978.4 | Standard polar | 33892256 | 3-Oxo-alpha-ionol,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)O[Si](C)(C)C(C)(C)C | 2240.7 | Semi standard non polar | 33892256 | 3-Oxo-alpha-ionol,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)O[Si](C)(C)C(C)(C)C | 2255.6 | Standard non polar | 33892256 | 3-Oxo-alpha-ionol,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1/C=C/C(C)O[Si](C)(C)C(C)(C)C | 2210.3 | 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 - 3-Oxo-alpha-ionol GC-MS (Non-derivatized) - 70eV, Positive | splash10-014l-6900000000-175ed8e8e900e68622a8 | 2016-09-22 | 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 - 3-Oxo-alpha-ionol 10V, Positive-QTOF | splash10-0006-0920000000-e28db426c476498cb016 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 20V, Positive-QTOF | splash10-0006-2910000000-f6f0342c3271b58e2297 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 40V, Positive-QTOF | splash10-05fr-5900000000-d9246d5b91f9921a98ad | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 10V, Negative-QTOF | splash10-0a4i-0390000000-2bb483ac3840a1da1c87 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 20V, Negative-QTOF | splash10-0a4r-1980000000-49bfac00968f2c20a928 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 40V, Negative-QTOF | splash10-05g3-3900000000-2dc31331233702d75f51 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 10V, Positive-QTOF | splash10-05bf-0920000000-8d8e372877b113a5e4e3 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 20V, Positive-QTOF | splash10-001i-4900000000-9239880d66792714b68a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 40V, Positive-QTOF | splash10-002b-6900000000-47292d29c4724121a75b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 10V, Negative-QTOF | splash10-0a4i-0090000000-43a9bdbf7663e467c30d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 20V, Negative-QTOF | splash10-000i-0910000000-4d272d0d821e030fd7ba | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Oxo-alpha-ionol 40V, Negative-QTOF | splash10-01p2-1900000000-cca33764e7d01a23d9d8 | 2021-10-21 | Wishart Lab | View Spectrum |
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