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 17:39:51 UTC |
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Update Date | 2022-03-07 02:52:45 UTC |
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HMDB ID | HMDB0030922 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne |
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Description | 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne. |
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Structure | C\C=C/C#CC#C\C=C\C=C\C(CCOC(C)=O)OC(C)=O InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3/b5-4-,11-10+,13-12+ |
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Synonyms | Value | Source |
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(4E,6E,12Z)-1-(Acetyloxy)tetradeca-4,6,12-trien-8,10-diyn-3-yl acetic acid | HMDB |
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Chemical Formula | C18H20O4 |
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Average Molecular Weight | 300.349 |
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Monoisotopic Molecular Weight | 300.136159128 |
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IUPAC Name | (4E,6E,12Z)-1-(acetyloxy)tetradeca-4,6,12-trien-8,10-diyn-3-yl acetate |
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Traditional Name | (4E,6E,12Z)-1-(acetyloxy)tetradeca-4,6,12-trien-8,10-diyn-3-yl acetate |
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CAS Registry Number | 29576-66-7 |
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SMILES | C\C=C/C#CC#C\C=C\C=C\C(CCOC(C)=O)OC(C)=O |
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InChI Identifier | InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3/b5-4-,11-10+,13-12+ |
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InChI Key | PGHCYQUSYHWJAI-YSQYCKBNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | 58 °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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne | C\C=C/C#CC#C\C=C\C=C\C(CCOC(C)=O)OC(C)=O | 3631.6 | Standard polar | 33892256 | 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne | C\C=C/C#CC#C\C=C\C=C\C(CCOC(C)=O)OC(C)=O | 2458.6 | Standard non polar | 33892256 | 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne | C\C=C/C#CC#C\C=C\C=C\C(CCOC(C)=O)OC(C)=O | 2431.4 | Semi 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 - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9750000000-bbd10323a4d58341e26c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 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 - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 10V, Positive-QTOF | splash10-0zfu-1295000000-bc67e1a939f217a7a33c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 20V, Positive-QTOF | splash10-0006-4890000000-76ea753b852c286763c9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 40V, Positive-QTOF | splash10-0f96-9620000000-0101f5c8cbef539215ef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 10V, Negative-QTOF | splash10-052b-3090000000-37c715f2009c34d3f0bd | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 20V, Negative-QTOF | splash10-0a4i-9150000000-8a521ab8de1c02731aa7 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 40V, Negative-QTOF | splash10-0a4i-9110000000-aa32dce1740d8574746a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 10V, Negative-QTOF | splash10-0670-5790000000-eff5ebdcfe136b2f0ca4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 20V, Negative-QTOF | splash10-0a4i-9230000000-85e093c31e6ca8dd9eab | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 40V, Negative-QTOF | splash10-0a4i-9000000000-5bde2c5f8c5852271290 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 10V, Positive-QTOF | splash10-0uec-1974000000-e2e70102934bbd25c8d0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 20V, Positive-QTOF | splash10-0fbc-3920000000-ca90f632234078d28ec3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne 40V, Positive-QTOF | splash10-002r-9600000000-c1cef72f667c8e676980 | 2021-09-24 | Wishart Lab | View Spectrum |
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