Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-09-30 23:17:17 UTC |
---|
Update Date | 2020-06-04 20:30:47 UTC |
---|
MCDB ID | BMDB0005439 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6] |
---|
Description | TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[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(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6] can be biosynthesized from DG(16:1(9Z)/18:1(9Z)/0:0) and gondoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In cattle, TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6] is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:1(9Z)/18:1(9Z)/20:1(11Z)) pathway. |
---|
Structure | |
---|
Synonyms | Value | Source |
---|
1-Palmitoleoyl-2-oleoyl-3-eicosenoyl-glycerol | HMDB | TAG(16:1/18:1/20:1) | HMDB | TAG(16:1n7/18:1n9/20:1n9) | HMDB | TAG(16:1W7/18:1W9/20:1W9) | HMDB | TAG(54:3) | HMDB | TG(16:1/18:1/20:1) | HMDB | TG(16:1n7/18:1n9/20:1n9) | HMDB | TG(16:1W7/18:1W9/20:1W9) | HMDB | TG(54:3) | HMDB | Tracylglycerol(16:1/18:1/20:1) | HMDB | Tracylglycerol(16:1n7/18:1n9/20:1n9) | HMDB | Tracylglycerol(16:1W7/18:1W9/20:1W9) | HMDB | Tracylglycerol(54:3) | HMDB | Triacylglycerol | HMDB | Triglyceride | HMDB |
|
---|
Chemical Formula | C57H104O6 |
---|
Average Molecular Weight | 885.4321 |
---|
Monoisotopic Molecular Weight | 884.78329106 |
---|
IUPAC Name | (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate |
---|
Traditional Name | (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
---|
InChI Identifier | InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,24-27,29,54H,4-20,22-23,28,30-53H2,1-3H3/b24-21-,27-25-,29-26-/t54-/m1/s1 |
---|
InChI Key | OVEMPQUFJMCLKI-KEKYZYDQSA-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 | |
---|
Physical Properties |
---|
State | Solid |
---|
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 |
---|
| Not Available |
---|
Concentrations |
---|
| |
Detected and Quantified | 164 +/- 12 uM | | | details | Detected and Quantified | 230 +/- 16 uM | | | details | Detected and Quantified | 738 +/- 17 uM | | | details | Detected and Quantified | 7.6 +/- 0.2 uM | | | details |
|
---|
External Links |
---|
HMDB ID | Not Available |
---|
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 | 9544232 |
---|
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.
|
---|