| 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 21:36:07 UTC |
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| Update Date | 2023-02-21 17:25:23 UTC |
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| HMDB ID | HMDB0036460 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Safynol |
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| Description | Safynol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on Safynol. |
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| Structure | C\C=C/C#CC#CC#C\C=C\C(O)CO InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2-,11-10+ |
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| Synonyms | Not Available |
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| Chemical Formula | C13H12O2 |
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| Average Molecular Weight | 200.2332 |
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| Monoisotopic Molecular Weight | 200.083729628 |
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| IUPAC Name | (3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol |
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| Traditional Name | (3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol |
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| CAS Registry Number | 27978-14-9 |
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| SMILES | C\C=C/C#CC#CC#C\C=C\C(O)CO |
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| InChI Identifier | InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2-,11-10+ |
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| InChI Key | GVCJUCQUVWZELI-JSQGHLFOSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 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 | Long-chain fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Long chain fatty alcohol
- Secondary alcohol
- 1,2-diol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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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| 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 | 122.5 - 123 °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 Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
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| Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022. | 5.68 minutes | 32390414 | | Predicted by Siyang on May 30, 2022 | 12.647 minutes | 33406817 | | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 3.59 minutes | 32390414 | | AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | 31.7 seconds | 40023050 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 2186.3 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 357.7 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 120.2 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 225.2 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 114.6 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 515.2 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 451.6 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 79.4 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 1071.9 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 369.0 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 1225.6 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 361.9 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 231.9 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 409.7 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 318.4 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 15.3 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatizedDerivatized| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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| Safynol,1TMS,isomer #1 | C/C=C\C#CC#CC#C/C=C/C(CO)O[Si](C)(C)C | 2018.5 | Semi standard non polar | 33892256 | | Safynol,1TMS,isomer #2 | C/C=C\C#CC#CC#C/C=C/C(O)CO[Si](C)(C)C | 2022.6 | Semi standard non polar | 33892256 | | Safynol,2TMS,isomer #1 | C/C=C\C#CC#CC#C/C=C/C(CO[Si](C)(C)C)O[Si](C)(C)C | 2096.9 | Semi standard non polar | 33892256 | | Safynol,1TBDMS,isomer #1 | C/C=C\C#CC#CC#C/C=C/C(CO)O[Si](C)(C)C(C)(C)C | 2253.8 | Semi standard non polar | 33892256 | | Safynol,1TBDMS,isomer #2 | C/C=C\C#CC#CC#C/C=C/C(O)CO[Si](C)(C)C(C)(C)C | 2246.9 | Semi standard non polar | 33892256 | | Safynol,2TBDMS,isomer #1 | C/C=C\C#CC#CC#C/C=C/C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2546.5 | Semi standard non polar | 33892256 |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - Safynol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fuu-4900000000-a51dfde1ff85cad406c9 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Safynol GC-MS (2 TMS) - 70eV, Positive | splash10-0kkl-9252000000-3d506817db0fd4ab77c0 | 2017-10-06 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Safynol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Safynol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 10V, Positive-QTOF | splash10-0ue9-1970000000-882003af1fe5160a98c4 | 2016-08-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 20V, Positive-QTOF | splash10-0gei-4910000000-d2bf05c236c11b685f1a | 2016-08-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 40V, Positive-QTOF | splash10-0fb9-9400000000-2ed265b5ef529125a6db | 2016-08-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 10V, Negative-QTOF | splash10-0002-0900000000-6f57c0a0f449d0114f58 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 20V, Negative-QTOF | splash10-00l2-1900000000-20a5f97259fb87fe7eda | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 40V, Negative-QTOF | splash10-0a4l-9400000000-7c9cfaa35d6dcdef45ca | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 10V, Positive-QTOF | splash10-0fc0-4930000000-c5ca955a0b949375c080 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 20V, Positive-QTOF | splash10-01ti-9500000000-b7aaea6e79571adccde7 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 40V, Positive-QTOF | splash10-00fs-9500000000-8f57475cdc165048dfd4 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 10V, Negative-QTOF | splash10-0002-0900000000-c3e441a75b8e88a8b122 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 20V, Negative-QTOF | splash10-052b-5900000000-b1f1f06f3e08775713d2 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Safynol 40V, Negative-QTOF | splash10-03ds-9600000000-37ce7cc76b26c0abfb0e | 2021-09-24 | Wishart Lab | View Spectrum |
IR Spectra| Spectrum 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 |
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| General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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