Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 08:59:38 UTC |
---|
Update Date | 2016-11-09 01:21:36 UTC |
---|
Accession Number | CHEM037003 |
---|
Identification |
---|
Common Name | DG(22:2(13Z,16Z)/22:1(13Z)/0:0) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(2S)-2-[(13E)-Docos-13-enoyloxy]-3-hydroxypropyl (13E,16E)-docosa-13,16-dienoic acid | Generator |
|
---|
Chemical Formula | C47H86O5 |
---|
Average Molecular Mass | 731.200 g/mol |
---|
Monoisotopic Mass | 730.648 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2S)-2-[(13E)-docos-13-enoyloxy]-3-hydroxypropyl (13E,16E)-docosa-13,16-dienoate |
---|
Traditional Name | (2S)-2-[(13E)-docos-13-enoyloxy]-3-hydroxypropyl (13E,16E)-docosa-13,16-dienoate |
---|
SMILES | [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC |
---|
InChI Identifier | InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,45,48H,3-10,12,14-16,21-44H2,1-2H3/b13-11+,19-17+,20-18+/t45-/m0/s1 |
---|
InChI Key | QCJVJHKNGGKXIG-JUMDXGQNSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerolipids |
---|
Sub Class | Diradylglycerols |
---|
Direct Parent | 1,2-diacylglycerols |
---|
Alternative Parents | |
---|
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
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01x4-1009100400-aa539aab411d767779cb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00fu-2029102100-75d6e06a11625dbd3423 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-2069144000-7c4a0ba3b3eb917078c5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004u-0009200400-21d23cd9b8cd8772ec2c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ku-1009100100-4773c8423f7fd2b46924 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-2019000000-979aa5c2ea42c5596784 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | Not Available |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 134760272 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|