Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 09:06:34 UTC |
---|
Update Date | 2016-11-09 01:21:36 UTC |
---|
Accession Number | CHEM037049 |
---|
Identification |
---|
Common Name | DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)/0:0) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(2S)-3-Hydroxy-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid | Generator |
|
---|
Chemical Formula | C43H68O5 |
---|
Average Molecular Mass | 665.012 g/mol |
---|
Monoisotopic Mass | 664.507 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2S)-3-hydroxy-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate |
---|
Traditional Name | (2S)-3-hydroxy-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate |
---|
SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)O[C@@]([H])(CO)COC(=O)CC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC |
---|
InChI Identifier | InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,25,27-28,30-31,33,41,44H,3-10,15-16,20,24,26,29,32,34-40H2,1-2H3/b13-11+,14-12+,19-17+,22-21+,23-18+,27-25+,30-28+,33-31+/t41-/m0/s1 |
---|
InChI Key | QJILYSBCULYPGO-FHOVZSERSA-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 | splash10-03y0-1059104000-0b0db6b2a8a7d5523ca1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dr-2096221000-d4881e5cdf9fe393a727 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03yr-1092130000-a4c0fa762e93f4702996 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03fr-0039002000-7a47905a524c65feafa4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1029000000-5971f8ce5e72fa8449e4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-5089000000-71131c220f3e9a2a9fe2 | 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 | Not Available |
---|
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 |
---|