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 21:35:26 UTC |
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Update Date | 2022-03-07 02:54:55 UTC |
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HMDB ID | HMDB0036449 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one |
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Description | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Based on a literature review a small amount of articles have been published on (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one. |
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Structure | CC(C)=C1CC2C(CCC2(C)O)C(=C)CC1=O InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3 |
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Synonyms | Value | Source |
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(1a,4b,5b)-4-Hydroxy-7(11),10(14)-guaiadien-8-one | Generator | (1Α,4β,5β)-4-hydroxy-7(11),10(14)-guaiadien-8-one | Generator |
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Chemical Formula | C15H22O2 |
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Average Molecular Weight | 234.334 |
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Monoisotopic Molecular Weight | 234.161979948 |
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IUPAC Name | 1-hydroxy-1-methyl-4-methylidene-7-(propan-2-ylidene)-decahydroazulen-6-one |
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Traditional Name | 1-hydroxy-1-methyl-4-methylidene-7-(propan-2-ylidene)-hexahydroazulen-6-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=C1CC2C(CCC2(C)O)C(=C)CC1=O |
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InChI Identifier | InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3 |
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InChI Key | ITIGZFMSPAFZAE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. |
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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 | Guaianes |
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Alternative Parents | |
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Substituents | - Guaiane sesquiterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- 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 | 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 96 - 98 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one,1TMS,isomer #1 | C=C1CC(=O)C(=C(C)C)CC2C1CCC2(C)O[Si](C)(C)C | 1911.5 | Semi standard non polar | 33892256 | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one,1TMS,isomer #2 | C=C1C=C(O[Si](C)(C)C)C(=C(C)C)CC2C1CCC2(C)O | 1951.5 | Semi standard non polar | 33892256 | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one,2TMS,isomer #1 | C=C1C=C(O[Si](C)(C)C)C(=C(C)C)CC2C1CCC2(C)O[Si](C)(C)C | 2001.2 | Semi standard non polar | 33892256 | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one,2TMS,isomer #1 | C=C1C=C(O[Si](C)(C)C)C(=C(C)C)CC2C1CCC2(C)O[Si](C)(C)C | 2020.1 | Standard non polar | 33892256 | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one,1TBDMS,isomer #1 | C=C1CC(=O)C(=C(C)C)CC2C1CCC2(C)O[Si](C)(C)C(C)(C)C | 2135.9 | Semi standard non polar | 33892256 | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one,1TBDMS,isomer #2 | C=C1C=C(O[Si](C)(C)C(C)(C)C)C(=C(C)C)CC2C1CCC2(C)O | 2151.3 | Semi standard non polar | 33892256 | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one,2TBDMS,isomer #1 | C=C1C=C(O[Si](C)(C)C(C)(C)C)C(=C(C)C)CC2C1CCC2(C)O[Si](C)(C)C(C)(C)C | 2426.0 | Semi standard non polar | 33892256 | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one,2TBDMS,isomer #1 | C=C1C=C(O[Si](C)(C)C(C)(C)C)C(=C(C)C)CC2C1CCC2(C)O[Si](C)(C)C(C)(C)C | 2319.8 | 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 - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-05mn-5960000000-3c6442acbac3d84a802a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one GC-MS (1 TMS) - 70eV, Positive | splash10-0itc-2490000000-a51aa370337e23afc764 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-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 - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 10V, Positive-QTOF | splash10-014r-0190000000-62c7f598dce731bb13cf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 20V, Positive-QTOF | splash10-0170-2970000000-fe99780d78688899b9a9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 40V, Positive-QTOF | splash10-0gb9-9510000000-91ba9306b32e8e2021a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 10V, Negative-QTOF | splash10-001i-0090000000-ada726002c9465319784 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 20V, Negative-QTOF | splash10-001i-0190000000-f5aea83f8aabd1fc65fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 40V, Negative-QTOF | splash10-0fr7-9830000000-0600bddfb08ab31ad9bc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 10V, Negative-QTOF | splash10-001i-0090000000-9087f47ed0ae51229a17 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 20V, Negative-QTOF | splash10-001i-0290000000-38b635bb34b8640de75d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 40V, Negative-QTOF | splash10-014i-7930000000-d30cd1f81d7f718e4c11 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 10V, Positive-QTOF | splash10-00kr-0290000000-0735af62618294f68130 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 20V, Positive-QTOF | splash10-0170-3970000000-61b9e837b9f2ba8140bb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one 40V, Positive-QTOF | splash10-00nf-9310000000-3e4b784c385c25a1fe58 | 2021-09-24 | Wishart Lab | View Spectrum |
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