Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 08:40:53 UTC |
---|
Update Date | 2016-11-09 01:21:35 UTC |
---|
Accession Number | CHEM036894 |
---|
Identification |
---|
Common Name | DG(20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/0:0) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(2S)-1-Hydroxy-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (13E,16E)-docosa-13,16-dienoic acid | Generator |
|
---|
Chemical Formula | C45H76O5 |
---|
Average Molecular Mass | 697.098 g/mol |
---|
Monoisotopic Mass | 696.569 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2S)-1-hydroxy-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (13E,16E)-docosa-13,16-dienoate |
---|
Traditional Name | (2S)-1-hydroxy-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (13E,16E)-docosa-13,16-dienoate |
---|
SMILES | [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC |
---|
InChI Identifier | InChI=1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,43,46H,3-5,7,9-10,15-16,21-24,26,28-42H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,20-18+,27-25+/t43-/m0/s1 |
---|
InChI Key | MLGAFQRLFGKXFV-ALTOJZJXSA-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 | splash10-02bv-1039004000-83bb2ff159434424065b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02du-2069012000-e9fa52de14fb1a2601ba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05p7-1093121000-9561154c8b70d8a5fd4f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f79-0039002000-0b9f35f45a9e6932a3a8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-1049000000-57e43d752adda21a3d6c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f7c-3049000000-629a85c01ad680f31a80 | 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 |
---|