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 18:48:22 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034031 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate |
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Description | 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively. Based on a literature review a small amount of articles have been published on 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate. |
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Structure | CCCCCCCCCCC(=O)OCC(O)COC\C=C\CCCC InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-14-16-21(23)25-19-20(22)18-24-17-15-13-8-6-4-2/h13,15,20,22H,3-12,14,16-19H2,1-2H3/b15-13+ |
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Synonyms | Value | Source |
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3-(2-Heptenyloxy)-2-hydroxypropyl undecanoic acid | Generator | 3-[(2E)-Hept-2-en-1-yloxy]-2-hydroxypropyl undecanoic acid | HMDB |
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Chemical Formula | C21H40O4 |
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Average Molecular Weight | 356.5399 |
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Monoisotopic Molecular Weight | 356.292659768 |
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IUPAC Name | 3-[(2E)-hept-2-en-1-yloxy]-2-hydroxypropyl undecanoate |
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Traditional Name | 3-[(2E)-hept-2-en-1-yloxy]-2-hydroxypropyl undecanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCC(=O)OCC(O)COC\C=C\CCCC |
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InChI Identifier | InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-14-16-21(23)25-19-20(22)18-24-17-15-13-8-6-4-2/h13,15,20,22H,3-12,14,16-19H2,1-2H3/b15-13+ |
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InChI Key | AQZFORIMCWMRNP-FYWRMAATSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Diradylglycerols |
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Direct Parent | 1-alkyl,3-acylglycerols |
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Alternative Parents | |
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Substituents | - 1-alkyl,3-acylglycerol
- Fatty acid ester
- Glycerol ether
- Fatty acyl
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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 IndicesUnderivatizedDerivatized |
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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 - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ov-4941000000-942887ac661ead652c88 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate GC-MS (1 TMS) - 70eV, Positive | splash10-002o-9522000000-90c3c564e0658fcfccbf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 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 - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 10V, Positive-QTOF | splash10-0ab9-0906000000-c3b8148471a59e10ae9e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 20V, Positive-QTOF | splash10-00xs-5901000000-04870de2144c475b2277 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 40V, Positive-QTOF | splash10-00xv-9500000000-312d292379ef15a0eb44 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 10V, Negative-QTOF | splash10-05n0-0903000000-4fcec63c2790d503ebf7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 20V, Negative-QTOF | splash10-00kr-1900000000-304ef10a37b364303e98 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 40V, Negative-QTOF | splash10-07bu-6900000000-9255428d62a3d81e9b49 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 10V, Positive-QTOF | splash10-0a4l-2498000000-2fce82008613bd6df3b1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 20V, Positive-QTOF | splash10-0a4m-9843000000-7a3803c8157c96b53271 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 40V, Positive-QTOF | splash10-0a4m-9000000000-276af56f51e15cf2440c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 10V, Negative-QTOF | splash10-0a4i-4869000000-f938e0cb5dcff803e72b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 20V, Negative-QTOF | splash10-08fr-5912000000-2c2affa1c55345558d88 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 40V, Negative-QTOF | splash10-000i-1900000000-39ad686bf77f693a714c | 2021-09-22 | 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 ]
- Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
- (). 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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