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 19:06:15 UTC |
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Update Date | 2022-03-07 02:54:03 UTC |
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HMDB ID | HMDB0034298 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) |
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Description | Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate). |
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Structure | CCCCCCCC\C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3/b19-16+,20-17+,28-25+,29-26+,30-27+ |
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Synonyms | Value | Source |
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Glycerol 1,3-di-(9Z,12Z-octadecadienoic acid) 2-(9Z-octadecenoic acid) | Generator | 9,12-Octadecadienoic acid 2-[(1-oxo-9-octadecenyl)oxy]-1,3-propanediyl ester | HMDB | a,A'-dilinoleoolein | HMDB | 2-[(9E)-Octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoic acid | Generator |
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Chemical Formula | C57H100O6 |
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Average Molecular Weight | 881.4003 |
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Monoisotopic Molecular Weight | 880.751990932 |
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IUPAC Name | 2-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate |
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Traditional Name | 2-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate |
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CAS Registry Number | 2190-22-9 |
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SMILES | CCCCCCCC\C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC |
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InChI Identifier | InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3/b19-16+,20-17+,28-25+,29-26+,30-27+ |
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InChI Key | UDQCIYKUZOQISE-SIBCJXFASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. |
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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 | Triradylcglycerols |
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Direct Parent | Triacylglycerols |
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Alternative Parents | |
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Substituents | - Triacyl-sn-glycerol
- Octadecanoid
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
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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 | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | -40 °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 Kovats Retention IndicesUnderivatized |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 10V, Positive-QTOF | splash10-0002-0000000090-9db9af1b2aed84ebe94d | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 20V, Positive-QTOF | splash10-0002-0000000090-9db9af1b2aed84ebe94d | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 40V, Positive-QTOF | splash10-0f7k-0000099070-aedb15ebc627062e39c5 | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 10V, Positive-QTOF | splash10-00lr-4091012560-0be501958fbda5789c8f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 20V, Positive-QTOF | splash10-00ks-2890001110-38d4a630353cde3b422d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 40V, Positive-QTOF | splash10-0v6r-2940002030-beddfed05f7edabb8938 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 10V, Negative-QTOF | splash10-004i-0023054090-4013460e11e5ac2091d9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 20V, Negative-QTOF | splash10-03gi-0095033010-8a411dc6650d174076ee | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 40V, Negative-QTOF | splash10-004r-0089023000-92eca23c3abf368ec45f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 10V, Positive-QTOF | splash10-0002-0000000090-b4dbb72e481480e64ab8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 20V, Positive-QTOF | splash10-0002-0000000090-b4dbb72e481480e64ab8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 40V, Positive-QTOF | splash10-0f7k-0030099070-03ea44e9fe93a935db58 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 10V, Positive-QTOF | splash10-0udi-0000000009-598f2b31b774a5935ca4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 20V, Positive-QTOF | splash10-0udi-0000000009-598f2b31b774a5935ca4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 40V, Positive-QTOF | splash10-0udi-0000000009-598f2b31b774a5935ca4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 10V, Positive-QTOF | splash10-000i-0000000090-1b2b1dfad3b8fbc5fac4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 20V, Positive-QTOF | splash10-000i-0000000090-1b2b1dfad3b8fbc5fac4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) 40V, Positive-QTOF | splash10-000i-0090004040-8b9d01623058b7000b4e | 2021-09-25 | Wishart Lab | View Spectrum |
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