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 17:51:29 UTC |
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Update Date | 2022-03-07 02:53:27 UTC |
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HMDB ID | HMDB0032735 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isopersin |
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Description | Isopersin 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. Thus, isopersin is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Isopersin. |
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Structure | CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(CO)OC(C)=O InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3/b8-7-,11-10- |
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Synonyms | Value | Source |
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1-Hydroxy-4-oxo-12,15-heneicosadien-2-yl acetate | HMDB |
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Chemical Formula | C23H40O4 |
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Average Molecular Weight | 380.5613 |
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Monoisotopic Molecular Weight | 380.292659768 |
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IUPAC Name | (12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl acetate |
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Traditional Name | (12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(CO)OC(C)=O |
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InChI Identifier | InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3/b8-7-,11-10- |
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InChI Key | ZAIRPZJGPNIHRZ-NQLNTKRDSA-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
- Fatty alcohol ester
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Isopersin,1TMS,isomer #1 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(CO[Si](C)(C)C)OC(C)=O | 2778.0 | Semi standard non polar | 33892256 | Isopersin,1TMS,isomer #2 | CCCCC/C=C\C/C=C\CCCCCCCC(=CC(CO)OC(C)=O)O[Si](C)(C)C | 2860.8 | Semi standard non polar | 33892256 | Isopersin,1TMS,isomer #3 | CCCCC/C=C\C/C=C\CCCCCCC=C(CC(CO)OC(C)=O)O[Si](C)(C)C | 2848.5 | Semi standard non polar | 33892256 | Isopersin,2TMS,isomer #1 | CCCCC/C=C\C/C=C\CCCCCCCC(=CC(CO[Si](C)(C)C)OC(C)=O)O[Si](C)(C)C | 2883.1 | Semi standard non polar | 33892256 | Isopersin,2TMS,isomer #1 | CCCCC/C=C\C/C=C\CCCCCCCC(=CC(CO[Si](C)(C)C)OC(C)=O)O[Si](C)(C)C | 2790.7 | Standard non polar | 33892256 | Isopersin,2TMS,isomer #2 | CCCCC/C=C\C/C=C\CCCCCCC=C(CC(CO[Si](C)(C)C)OC(C)=O)O[Si](C)(C)C | 2878.9 | Semi standard non polar | 33892256 | Isopersin,2TMS,isomer #2 | CCCCC/C=C\C/C=C\CCCCCCC=C(CC(CO[Si](C)(C)C)OC(C)=O)O[Si](C)(C)C | 2825.0 | Standard non polar | 33892256 | Isopersin,1TBDMS,isomer #1 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(CO[Si](C)(C)C(C)(C)C)OC(C)=O | 3004.3 | Semi standard non polar | 33892256 | Isopersin,1TBDMS,isomer #2 | CCCCC/C=C\C/C=C\CCCCCCCC(=CC(CO)OC(C)=O)O[Si](C)(C)C(C)(C)C | 3100.9 | Semi standard non polar | 33892256 | Isopersin,1TBDMS,isomer #3 | CCCCC/C=C\C/C=C\CCCCCCC=C(CC(CO)OC(C)=O)O[Si](C)(C)C(C)(C)C | 3077.6 | Semi standard non polar | 33892256 | Isopersin,2TBDMS,isomer #1 | CCCCC/C=C\C/C=C\CCCCCCCC(=CC(CO[Si](C)(C)C(C)(C)C)OC(C)=O)O[Si](C)(C)C(C)(C)C | 3341.4 | Semi standard non polar | 33892256 | Isopersin,2TBDMS,isomer #1 | CCCCC/C=C\C/C=C\CCCCCCCC(=CC(CO[Si](C)(C)C(C)(C)C)OC(C)=O)O[Si](C)(C)C(C)(C)C | 3117.8 | Standard non polar | 33892256 | Isopersin,2TBDMS,isomer #2 | CCCCC/C=C\C/C=C\CCCCCCC=C(CC(CO[Si](C)(C)C(C)(C)C)OC(C)=O)O[Si](C)(C)C(C)(C)C | 3323.5 | Semi standard non polar | 33892256 | Isopersin,2TBDMS,isomer #2 | CCCCC/C=C\C/C=C\CCCCCCC=C(CC(CO[Si](C)(C)C(C)(C)C)OC(C)=O)O[Si](C)(C)C(C)(C)C | 3154.4 | 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 - Isopersin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0feo-9642000000-795f0baeb1c494063367 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopersin GC-MS (1 TMS) - 70eV, Positive | splash10-0006-9324100000-df76579b681309a8cf84 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopersin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopersin 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 - Isopersin 10V, Positive-QTOF | splash10-01x0-1119000000-95b74fd0e411d7df00db | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 20V, Positive-QTOF | splash10-0229-4369000000-272285992702ae34168d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 40V, Positive-QTOF | splash10-03du-9341000000-2dca3ba4343e8d175423 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 10V, Negative-QTOF | splash10-056r-5119000000-b75ae54594a7f1217660 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 20V, Negative-QTOF | splash10-0a4i-9125000000-2d49c492b9ddebbc909a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 40V, Negative-QTOF | splash10-0a4i-9010000000-ff2774a019d87e5b25d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 10V, Negative-QTOF | splash10-0699-3009000000-eebf2f766d4e82fe6e86 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 20V, Negative-QTOF | splash10-0a4i-9104000000-952166f9e71826b05b98 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 40V, Negative-QTOF | splash10-0a4i-9000000000-879526c9dd42eb88b28e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 10V, Positive-QTOF | splash10-01q9-1239000000-e530f05b9b33f913ec2f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 20V, Positive-QTOF | splash10-0uyi-7709000000-6aac82210362af060b80 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopersin 40V, Positive-QTOF | splash10-07ef-9300000000-adc02622b2a03c6d6cf0 | 2021-09-23 | Wishart 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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