Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 18:39:13 UTC |
---|
Update Date | 2016-11-09 01:22:07 UTC |
---|
Accession Number | CHEM039750 |
---|
Identification |
---|
Common Name | TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))[iso3] |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(2S)-1-[(5E,8E,11E,14E)-Icosa-5,8,11,14-tetraenoyloxy]-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoic acid | Generator |
|
---|
Chemical Formula | C61H96O6 |
---|
Average Molecular Mass | 925.433 g/mol |
---|
Monoisotopic Mass | 924.721 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2S)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate |
---|
Traditional Name | (2S)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate |
---|
SMILES | [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC |
---|
InChI Identifier | InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-34,36-37,42-43,45-46,58H,4-8,10-11,13-15,22-24,30-31,35,38-41,44,47-57H2,1-3H3/b12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,32-27+,36-33+,37-34+,45-42+,46-43+/t58-/m0/s1 |
---|
InChI Key | SPDHJCJAJYRMFV-XEBWJMRZSA-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 | 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 | splash10-01ya-0094008115-9971920de80a527779ca | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p9-0094003310-3f586a29c22022fc7c7d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-0094001540-138d8350acf67fd69015 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0kbr-0093002001-1c2c52844f6e33aa4510 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zi9-0095001000-0d7b28f30a23386645a7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zi0-2095000000-5ed291290bc422216eae | 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 |
---|