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 19:34:10 UTC |
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Update Date | 2023-02-21 17:24:21 UTC |
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HMDB ID | HMDB0034671 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E)-5,8-Megastigmadien-4-one |
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Description | (E)-5,8-Megastigmadien-4-one belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond (E)-5,8-Megastigmadien-4-one has been detected, but not quantified in, fruits. This could make (e)-5,8-megastigmadien-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-5,8-Megastigmadien-4-one. |
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Structure | C\C=C/CC1=C(C)C(=O)CCC1(C)C InChI=1S/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-6H,7-9H2,1-4H3/b6-5- |
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Synonyms | Not Available |
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Chemical Formula | C13H20O |
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Average Molecular Weight | 192.2973 |
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Monoisotopic Molecular Weight | 192.151415262 |
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IUPAC Name | 3-[(2Z)-but-2-en-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one |
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Traditional Name | 3-[(2Z)-but-2-en-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one |
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CAS Registry Number | 67401-26-7 |
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SMILES | C\C=C/CC1=C(C)C(=O)CCC1(C)C |
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InChI Identifier | InChI=1S/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-6H,7-9H2,1-4H3/b6-5- |
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InChI Key | CVDHBGKYPTUEAA-WAYWQWQTSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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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 | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Organic oxide
- Hydrocarbon derivative
- 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 | |
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Role | |
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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 | 7.99 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 | | Show more...
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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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(E)-5,8-Megastigmadien-4-one,1TMS,isomer #1 | C/C=C\CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C | 1646.0 | Semi standard non polar | 33892256 | (E)-5,8-Megastigmadien-4-one,1TMS,isomer #1 | C/C=C\CC1=C(C)C(O[Si](C)(C)C)=CCC1(C)C | 1550.0 | Standard non polar | 33892256 | (E)-5,8-Megastigmadien-4-one,1TBDMS,isomer #1 | C/C=C\CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CCC1(C)C | 1857.0 | Semi standard non polar | 33892256 | (E)-5,8-Megastigmadien-4-one,1TBDMS,isomer #1 | C/C=C\CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CCC1(C)C | 1737.9 | Standard non polar | 33892256 |
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Spectra |
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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 - (E)-5,8-Megastigmadien-4-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-07fr-4900000000-c30f4e44ba9cb60c8943 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-5,8-Megastigmadien-4-one 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 - (E)-5,8-Megastigmadien-4-one 10V, Positive-QTOF | splash10-0006-1900000000-44170c6aa62829077c8a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 20V, Positive-QTOF | splash10-00kf-7900000000-cd7b766981473bd54f9c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 40V, Positive-QTOF | splash10-0gbc-9100000000-538f5485c5d29797c95c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 10V, Negative-QTOF | splash10-0006-0900000000-4a2256b79df33f8e587f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 20V, Negative-QTOF | splash10-0006-0900000000-c09fea300060fb41767d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 40V, Negative-QTOF | splash10-002f-3900000000-9cbec903fbb2bf375eb6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 10V, Negative-QTOF | splash10-0006-0900000000-14436e4d9ff8d032db54 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 20V, Negative-QTOF | splash10-0006-0900000000-b81bd97e6a13f88681e2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 40V, Negative-QTOF | splash10-03dj-0900000000-746aca2c8255fb0b3af3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 10V, Positive-QTOF | splash10-000l-2900000000-f47cdee29ea6699e1f88 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 20V, Positive-QTOF | splash10-00li-6900000000-4534eda9931e9ce90c4f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-5,8-Megastigmadien-4-one 40V, Positive-QTOF | splash10-014l-9100000000-f50f9f81253ede485a51 | 2021-09-25 | 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]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB013196 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 20058568 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 14109911 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1506381 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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