Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 07:02:02 UTC |
---|
Update Date | 2016-11-09 01:21:24 UTC |
---|
Accession Number | CHEM035962 |
---|
Identification |
---|
Common Name | TG(18:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6] |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(2R)-2-[(11E)-Icos-11-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoic acid | Generator |
|
---|
Chemical Formula | C61H106O6 |
---|
Average Molecular Mass | 935.513 g/mol |
---|
Monoisotopic Mass | 934.799 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2R)-2-[(11E)-icos-11-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate |
---|
Traditional Name | (2R)-2-[(11E)-icos-11-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate |
---|
SMILES | [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)COC(=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/C61H106O6/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/h16,19,25-29,32-33,36,42,45,58H,4-15,17-18,20-24,30-31,34-35,37-41,43-44,46-57H2,1-3H3/b19-16+,28-25+,29-26+,32-27+,36-33+,45-42+/t58-/m1/s1 |
---|
InChI Key | GSNFRUMSEHHPSY-CPTJBGTKSA-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 | splash10-00ku-0092006003-db60544fc974a9afa372 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ku-0093002020-d9a6e88b057511ea4fb7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02vu-0092000340-d511f1cc2cc0177c9bf9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01q9-0093003002-87f3e835c4d3f91bb0a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-0093001000-4b8816c4d8592a4c914c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0lzc-2094000000-64f809c91c554a8053d6 | 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 |
---|