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 17:51:07 UTC |
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Update Date | 2022-03-07 02:53:25 UTC |
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HMDB ID | HMDB0032674 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol |
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Description | (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a significant number of articles have been published on (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol. |
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Structure | C\C=C/C#CC#CC(O)\C=C\CCCCCC=C InChI=1S/C17H22O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h3-4,6,14,16-18H,1,5,7,9-10,12H2,2H3/b6-4-,16-14+ |
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Synonyms | Not Available |
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Chemical Formula | C17H22O |
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Average Molecular Weight | 242.356 |
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Monoisotopic Molecular Weight | 242.167065326 |
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IUPAC Name | (2Z,9E)-heptadeca-2,9,16-trien-4,6-diyn-8-ol |
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Traditional Name | (2Z,9E)-heptadeca-2,9,16-trien-4,6-diyn-8-ol |
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CAS Registry Number | 13894-72-9 |
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SMILES | C\C=C/C#CC#CC(O)\C=C\CCCCCC=C |
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InChI Identifier | InChI=1S/C17H22O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h3-4,6,14,16-18H,1,5,7,9-10,12H2,2H3/b6-4-,16-14+ |
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InChI Key | BVVCAUWTOOENBU-JSNTUCNZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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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 alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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Not Available | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol | C\C=C/C#CC#CC(O)\C=C\CCCCCC=C | 3028.5 | Standard polar | 33892256 | (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol | C\C=C/C#CC#CC(O)\C=C\CCCCCC=C | 2007.8 | Standard non polar | 33892256 | (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol | C\C=C/C#CC#CC(O)\C=C\CCCCCC=C | 2082.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol,1TMS,isomer #1 | C=CCCCCC/C=C/C(C#CC#C/C=C\C)O[Si](C)(C)C | 2087.9 | Semi standard non polar | 33892256 | (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol,1TBDMS,isomer #1 | C=CCCCCC/C=C/C(C#CC#C/C=C\C)O[Si](C)(C)C(C)(C)C | 2308.2 | 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 - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-4940000000-1fccca3b7eebf90a1192 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol GC-MS (1 TMS) - 70eV, Positive | splash10-00c3-9060000000-cf04f9ce322bf3e7a67d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 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 - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 10V, Negative-QTOF | splash10-0006-0190000000-44185993b29e5e7528ce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 20V, Negative-QTOF | splash10-0006-3890000000-17d50e0fb27aac0e6261 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 40V, Negative-QTOF | splash10-0079-6920000000-bdb2347f327baeca6580 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 10V, Negative-QTOF | splash10-00dl-0090000000-ff9992d9fd1556f16620 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 20V, Negative-QTOF | splash10-0006-2490000000-397073cefdfa0087743c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 40V, Negative-QTOF | splash10-014r-3900000000-3ff8016a8c6c59072d21 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 10V, Positive-QTOF | splash10-0006-0290000000-0e306bc02a5c59c314ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 20V, Positive-QTOF | splash10-0kbf-4940000000-487c1c2e0a64f3d97eab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 40V, Positive-QTOF | splash10-106u-9500000000-3ab584fff4d9f5c41ab1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 10V, Positive-QTOF | splash10-004l-5970000000-53328f6a5017c85a6a5c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 20V, Positive-QTOF | splash10-002o-9810000000-c91c223b354c4f8804b2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol 40V, Positive-QTOF | splash10-004u-9400000000-cc9b729b4006b5660f46 | 2021-09-23 | Wishart Lab | View Spectrum |
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