Record Information |
---|
Version | 5.0 |
---|
Status | Predicted |
---|
Creation Date | 2021-09-20 05:46:07 UTC |
---|
Update Date | 2022-11-30 20:11:34 UTC |
---|
HMDB ID | HMDB0300285 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | DG(18:2(9Z,11E)+=O(13)/0:0/i-21:0) |
---|
Description | (2S)-2-hydroxy-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propyl 19-methylicosanoate belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Based on a literature review a significant number of articles have been published on (2S)-2-hydroxy-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propyl 19-methylicosanoate. |
---|
Structure | CCCCCC(=O)\C=C\C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC(C)C InChI=1S/C42H76O6/c1-4-5-26-32-39(43)33-28-23-19-15-13-17-21-25-30-35-42(46)48-37-40(44)36-47-41(45)34-29-24-20-16-12-10-8-6-7-9-11-14-18-22-27-31-38(2)3/h19,23,28,33,38,40,44H,4-18,20-22,24-27,29-32,34-37H2,1-3H3/b23-19-,33-28+/t40-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2S)-2-Hydroxy-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propyl 19-methylicosanoic acid | Generator |
|
---|
Chemical Formula | C42H76O6 |
---|
Average Molecular Weight | 677.064 |
---|
Monoisotopic Molecular Weight | 676.564190167 |
---|
IUPAC Name | (2S)-2-hydroxy-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propyl 19-methylicosanoate |
---|
Traditional Name | (2S)-2-hydroxy-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propyl 19-methylicosanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCC(=O)\C=C\C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
---|
InChI Identifier | InChI=1S/C42H76O6/c1-4-5-26-32-39(43)33-28-23-19-15-13-17-21-25-30-35-42(46)48-37-40(44)36-47-41(45)34-29-24-20-16-12-10-8-6-7-9-11-14-18-22-27-31-38(2)3/h19,23,28,33,38,40,44H,4-18,20-22,24-27,29-32,34-37H2,1-3H3/b23-19-,33-28+/t40-/m0/s1 |
---|
InChI Key | APSWXZWQOONNRX-YGVHBATDSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerolipids |
---|
Sub Class | Diradylglycerols |
---|
Direct Parent | 1,3-diacylglycerols |
---|
Alternative Parents | |
---|
Substituents | - 1,3-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatized |
---|
| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:2(9Z,11E)+=O(13)/0:0/i-21:0) 10V, Positive-QTOF | splash10-056r-1104039000-0968d041f973c8c00b55 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:2(9Z,11E)+=O(13)/0:0/i-21:0) 20V, Positive-QTOF | splash10-0a4i-4429105000-f118346a1866ce186011 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:2(9Z,11E)+=O(13)/0:0/i-21:0) 40V, Positive-QTOF | splash10-053s-9501001000-2c922a915b4277e55c7e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:2(9Z,11E)+=O(13)/0:0/i-21:0) 10V, Negative-QTOF | splash10-004i-1009003000-04692f6553a3f38f7a99 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:2(9Z,11E)+=O(13)/0:0/i-21:0) 20V, Negative-QTOF | splash10-004i-3019001000-d951abfc02b674386d58 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - DG(18:2(9Z,11E)+=O(13)/0:0/i-21:0) 40V, Negative-QTOF | splash10-054x-3395000000-2f1feadb28013e8c983f | 2021-10-21 | Wishart Lab | View Spectrum |
|
---|