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 17:49:02 UTC |
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Update Date | 2022-03-07 02:53:18 UTC |
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HMDB ID | HMDB0032298 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glyceryl lactooleate |
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Description | Glyceryl lactooleate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Glyceryl lactooleate. |
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Structure | CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10- |
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Synonyms | Value | Source |
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Glyceryl lactooleic acid | Generator | Glycerol lactate mono- and dioleate | HMDB | Glycerol lactooleate | HMDB | Oleic acid, ester with lactic acid, monoester with glycerol | HMDB |
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Chemical Formula | C24H44O6 |
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Average Molecular Weight | 428.6026 |
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Monoisotopic Molecular Weight | 428.31378914 |
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IUPAC Name | 2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid |
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Traditional Name | 2-{3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}propanoic acid |
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CAS Registry Number | 30283-16-0 |
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SMILES | CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O |
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InChI Identifier | InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10- |
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InChI Key | KOLAFJFESDNVMY-KHPPLWFESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Glycerol ether
- Glycerolipid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Primary alcohol
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Glyceryl lactooleate,1TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C(=O)O)CO[Si](C)(C)C | 3064.5 | Semi standard non polar | 33892256 | Glyceryl lactooleate,1TMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(C)C(=O)O[Si](C)(C)C | 3045.2 | Semi standard non polar | 33892256 | Glyceryl lactooleate,2TMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C(=O)O[Si](C)(C)C)CO[Si](C)(C)C | 3046.0 | Semi standard non polar | 33892256 | Glyceryl lactooleate,1TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C(=O)O)CO[Si](C)(C)C(C)(C)C | 3303.4 | Semi standard non polar | 33892256 | Glyceryl lactooleate,1TBDMS,isomer #2 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(C)C(=O)O[Si](C)(C)C(C)(C)C | 3273.9 | Semi standard non polar | 33892256 | Glyceryl lactooleate,2TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)C(=O)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C | 3513.2 | 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 - Glyceryl lactooleate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-6952000000-f5702cb5709957af590b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glyceryl lactooleate GC-MS (2 TMS) - 70eV, Positive | splash10-0pki-4941130000-f3d7f3cb126f41944791 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glyceryl lactooleate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glyceryl lactooleate 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 - Glyceryl lactooleate 10V, Positive-QTOF | splash10-02dj-4872900000-721d771930c28179f87d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 20V, Positive-QTOF | splash10-01dj-8892200000-4ffc66bc73f128cb01fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 40V, Positive-QTOF | splash10-00dl-9130000000-ba0f3154d3a8db2ea62d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 10V, Negative-QTOF | splash10-01ua-9881800000-67938eb46a0aa31d3a63 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 20V, Negative-QTOF | splash10-000i-9320100000-106c9fd8bc45baf0165c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 40V, Negative-QTOF | splash10-0079-9020000000-d354cba85b98e0636e72 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 10V, Positive-QTOF | splash10-01p9-0129600000-6185c1e9803b17d90d40 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 20V, Positive-QTOF | splash10-00kr-5897100000-c4a6ce93bec8e8ee7f00 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 40V, Positive-QTOF | splash10-0592-9200000000-bfa783499ba95fa49b11 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 10V, Negative-QTOF | splash10-002r-9033400000-ec286b798a05fc92034f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 20V, Negative-QTOF | splash10-000i-9023000000-e4d156309422f80e8e05 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl lactooleate 40V, Negative-QTOF | splash10-001i-9080000000-cacbec68072d6fc3a13b | 2021-09-25 | Wishart Lab | View Spectrum |
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