Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 07:52:38 UTC |
---|
Update Date | 2016-11-09 01:21:32 UTC |
---|
Accession Number | CHEM036595 |
---|
Identification |
---|
Common Name | DG(18:2(9Z,12Z)/18:1(11Z)/0:0) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(2S)-3-Hydroxy-2-[(11E)-octadec-11-enoyloxy]propyl (9E,12E)-octadeca-9,12-dienoic acid | Generator |
|
---|
Chemical Formula | C39H70O5 |
---|
Average Molecular Mass | 618.984 g/mol |
---|
Monoisotopic Mass | 618.522 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2S)-3-hydroxy-2-[(11E)-octadec-11-enoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate |
---|
Traditional Name | (2S)-3-hydroxy-2-[(11E)-octadec-11-enoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate |
---|
SMILES | [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC |
---|
InChI Identifier | InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,37,40H,3-10,12,15,18,20-36H2,1-2H3/b13-11+,16-14+,19-17+/t37-/m0/s1 |
---|
InChI Key | YNIJMKWVLKABRN-QFCNOMNHSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Lineolic acids and derivatives |
---|
Direct Parent | Lineolic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Octadecanoid
- Diradylglycerol
- Diacylglycerol
- 1,2-acyl-sn-glycerol
- Glycerolipid
- Fatty acid ester
- 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 | splash10-014r-1069005000-1ed642cc7dae5e5bf17a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-2096121000-02c62b86d2f22e9b2c57 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00y0-2093330000-d90e5c58d9ef18b15e07 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-015i-0097006000-4563b9c5f704574c721f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003i-2098001000-a3cb52fe5eb7d2905efb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01u0-2091000000-051e607124f3d69969f8 | 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 | 134781900 |
---|
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 |
---|