Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2018-08-29 17:18:06 UTC |
---|
Update Date | 2020-06-04 20:27:43 UTC |
---|
MCDB ID | BMDB0063193 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | TG(14:1(9Z)/16:0/20:3(8Z,11Z,14Z))[iso6] |
---|
Description | TG(14:1(9Z)/16:0/20:3(8Z,11Z,14Z))[iso6] 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. Thus, TG(14:1(9Z)/16:0/20:3(8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:1(9Z)/16:0/20:3(8Z,11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
---|
Structure | |
---|
Synonyms | Value | Source |
---|
1-(9Z-Tetradecenoyl)-2-hexadecanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerol | HMDB | 1-Myristoleoyl-2-palmitoyl-3-homo-g-linolenoyl-glycerol | HMDB | TAG(14:1/16:0/20:3) | HMDB | TAG(14:1/16:0/20:3n6) | HMDB | TAG(14:1/16:0/20:3W6) | HMDB | TAG(50:4) | HMDB | TG(14:1/16:0/20:3) | HMDB | TG(14:1/16:0/20:3n6) | HMDB | TG(14:1/16:0/20:3W6) | HMDB | TG(50:4) | HMDB | Tracylglycerol(14:1/16:0/20:3) | HMDB | Tracylglycerol(14:1/16:0/20:3n6) | HMDB | Tracylglycerol(14:1/16:0/20:3W6) | HMDB | Tracylglycerol(50:4) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB | 1-Myristoleoyl-2-palmitoyl-3-dihomo-gamma-linolenoyl-glycerol | HMDB | TG(14:1n5/16:0/20:3n6) | HMDB | TG(14:1W5/16:0/20:3W6) | HMDB | Tag(14:1(9Z)/16:0/20:3(8Z,11Z,14Z)) | HMDB | Tag(14:1n5/16:0/20:3n6) | HMDB | Tag(14:1W5/16:0/20:3W6) | HMDB | Triacylglycerol(14:1(9Z)/16:0/20:3(8Z,11Z,14Z)) | HMDB | Triacylglycerol(14:1/16:0/20:3) | HMDB | Triacylglycerol(14:1n5/16:0/20:3n6) | HMDB | Triacylglycerol(14:1W5/16:0/20:3W6) | HMDB | Triacylglycerol(50:4) | HMDB | TG(14:1(9Z)/16:0/20:3(8Z,11Z,14Z)) | HMDB | TG(14:1(9Z)/16:0/20:3n6) | Lipid Annotator |
|
---|
Chemical Formula | C53H94O6 |
---|
Average Molecular Weight | 827.329 |
---|
Monoisotopic Molecular Weight | 826.705040747 |
---|
IUPAC Name | (2S)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate |
---|
Traditional Name | (2S)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC |
---|
InChI Identifier | InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27,29,50H,4-14,17,20-23,26,28,30-49H2,1-3H3/b18-15-,19-16-,25-24-,29-27-/t50-/m0/s1 |
---|
InChI Key | QNSGESMEDNONDQ-CFNYABJBSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerolipids |
---|
Sub Class | Triradylcglycerols |
---|
Direct Parent | Triacylglycerols |
---|
Alternative Parents | |
---|
Substituents | - Triacyl-sn-glycerol
- 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
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental 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 |
|
---|
Predicted Properties | |
---|
Spectra |
---|
| Spectrum Type | Description | Splash Key | Deposition Date | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000000090-2329af1bdf7e46d3ad15 | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000090-2329af1bdf7e46d3ad15 | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fk9-0000094030-6fc43a7f08f4be88319a | 2017-10-04 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000000090-563f171268378ba9fa65 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000090-563f171268378ba9fa65 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fk9-0020094030-23fde06720f5463f23af | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000000090-ce2f187c72018b25aaf0 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000000090-ce2f187c72018b25aaf0 | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0do0-0009099090-01a801f9b259fd47dd2c | 2021-09-22 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-0092060040-971c7542d1b9c2c8f81e | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001j-0092000000-2bb3f40b7e28cdc5fae7 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2094000000-308bec2dedfc5d9974cf | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-2360042590-8948b83579efef15e6c3 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-4290001710-a1875e21bc16de03314f | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000j-2394010100-d9d95d8f4d6847562259 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000090-9bf8c13e2f033a74a3c5 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000090-9bf8c13e2f033a74a3c5 | 2021-09-24 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0000000090-9bf8c13e2f033a74a3c5 | 2021-09-24 | View Spectrum |
|
---|
Concentrations |
---|
| |
Detected and Quantified | 73 +/- 3 uM | | | details | Detected and Quantified | 98 +/- 8 uM | | | details | Detected and Quantified | 407 +/- 9 uM | | | details | Detected and Quantified | 2.6 +/- 0.1 uM | | | details |
|
---|
External Links |
---|
HMDB ID | HMDB0047781 |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FoodDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 131758623 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
|
---|