Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-09-09 08:11:03 UTC |
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Update Date | 2022-11-30 19:26:37 UTC |
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HMDB ID | HMDB0116449 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | DG(22:1(13Z)/19:2(10Z,13Z)/0:0) |
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Description | Diglycerides (DGs) are also known as diacylglycerols or diacylglycerides, meaning that they are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. DG(22:1(13Z)/19:2(10Z,13Z)/0:0), in particular, consists of one chain of erucic acid at the C-1 position and one chain of (10Z,13Z)-nonadecadienoic acid at the C-2 position. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Diacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. |
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Structure | [H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C44H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(46)48-41-42(40-45)49-44(47)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,42,45H,3-11,13,15-16,21-41H2,1-2H3/b14-12-,19-17-,20-18-/t42-/m0/s1 |
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Synonyms | Value | Source |
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1-erucoyl-2-(10Z,13Z)-nonadecadienoyl-sn-glycerol | SMPDB, HMDB | DG(22:1/19:2) | SMPDB, HMDB | DG(22:1n9/19:2n6) | SMPDB, HMDB | DG(22:1w9/19:2w6) | SMPDB, HMDB | DG(41:3) | SMPDB, HMDB | Dag(22:1(13Z)/19:2(10Z,13Z)) | SMPDB, HMDB | Dag(22:1/19:2) | SMPDB, HMDB | Dag(22:1n9/19:2n6) | SMPDB, HMDB | Dag(22:1w9/19:2w6) | SMPDB, HMDB | Dag(41:3) | SMPDB, HMDB | Diacylglycerol(22:1(13Z)/19:2(10Z,13Z)) | SMPDB, HMDB | Diacylglycerol(22:1/19:2) | SMPDB, HMDB | Diacylglycerol(22:1n9/19:2n6) | SMPDB, HMDB | Diacylglycerol(22:1w9/19:2w6) | SMPDB, HMDB | Diacylglycerol(41:3) | SMPDB, HMDB | Diacylglycerol | SMPDB, HMDB | Diglyceride | SMPDB, HMDB | DG(22:1(13Z)/19:2(10Z,13Z)/0:0) | SMPDB | (2S)-3-Hydroxy-2-[(10Z,13Z)-nonadeca-10,13-dienoyloxy]propyl (13Z)-docos-13-enoic acid | Generator, HMDB |
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Chemical Formula | C44H80O5 |
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Average Molecular Weight | 689.119 |
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Monoisotopic Molecular Weight | 688.600575676 |
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IUPAC Name | (2S)-3-hydroxy-2-[(10Z,13Z)-nonadeca-10,13-dienoyloxy]propyl (13Z)-docos-13-enoate |
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Traditional Name | (2S)-3-hydroxy-2-[(10Z,13Z)-nonadeca-10,13-dienoyloxy]propyl (13Z)-docos-13-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/CCCCC |
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InChI Identifier | InChI=1S/C44H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(46)48-41-42(40-45)49-44(47)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,42,45H,3-11,13,15-16,21-41H2,1-2H3/b14-12-,19-17-,20-18-/t42-/m0/s1 |
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InChI Key | JMDJHJDRTJAUFD-WDKRCEJPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. |
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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 | 1,2-diacylglycerols |
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Alternative Parents | |
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Substituents | - 1,2-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- 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 | Not Available |
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Process | |
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Role | Not Available |
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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 | 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 IndicesUnderivatized |
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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 - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | 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 - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 10V, Positive-QTOF | splash10-0a4i-0000000900-147ab61ce74841daa510 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 20V, Positive-QTOF | splash10-0ukb-0009003000-d33951a3d977261619e3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 40V, Positive-QTOF | splash10-0zft-0009001300-623dd321ba1be3159351 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 10V, Negative-QTOF | splash10-000i-2057209000-013bfbaffb1d478d8881 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 20V, Negative-QTOF | splash10-0079-3029001000-2cd67bbe9a949f8bcf8b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 40V, Negative-QTOF | splash10-000l-4259000000-bf20c828012eb8453405 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 10V, Positive-QTOF | splash10-03di-0000000900-db27e3d54e5c1aa820c0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 20V, Positive-QTOF | splash10-03di-0000000900-db27e3d54e5c1aa820c0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 40V, Positive-QTOF | splash10-01b9-0009600100-9e4beb453c26a97b79bc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 10V, Positive-QTOF | splash10-00bi-3375029000-fe493e8f226d964bca5d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 20V, Positive-QTOF | splash10-004i-1594001000-75b2f86819d552941145 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(22:1(13Z)/19:2(10Z,13Z)/0:0) 40V, Positive-QTOF | splash10-004i-5579100000-fabe161e1b8a051a0390 | 2021-09-25 | Wishart Lab | View Spectrum |
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