Record Information |
---|
Version | 1.0 |
---|
Creation date | 2020-04-06 00:20:39 UTC |
---|
Update date | 2020-04-06 23:42:57 UTC |
---|
Primary ID | FDB107445 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | TG(22:1(13Z)/18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)) |
---|
Description | TG(22:1(13Z)/18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(22:1(13Z)/18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one 13Z-docosenoyl(R1), one 9Z-octadecenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3). |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Not Available | Not Available |
|
---|
Predicted Properties | |
---|
Chemical Formula | C65H112O6 |
---|
IUPAC name | (2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate |
---|
InChI Identifier | InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,25-29,32,34,36,39,42,48,51,62H,4-15,17-18,20-24,30-31,33,35,37-38,40-41,43-47,49-50,52-61H2,1-3H3/b19-16-,28-25-,29-26-,34-32-,36-27-,42-39-,51-48-/t62-/m1/s1 |
---|
InChI Key | ZDPZTTAAVBVPTJ-JSPBNBEFSA-N |
---|
Isomeric SMILES | [H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
---|
Average Molecular Weight | 989.605 |
---|
Monoisotopic Molecular Weight | 988.845891326 |
---|
Classification |
---|
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 |
---|
Ontology |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-4cd85cce75ec89152642 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-4cd85cce75ec89152642 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0000009403-761fa203abd02c5a5232 | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-029i-0029000101-62c292201af30b07d07f | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-029i-0029000000-1c51c4abc99125115b86 | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ri-3059000000-0bbc7d79e2594932ce8b | 2017-10-06 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-9000000000-36b132bdb8b2c447e522 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9000000000-36b132bdb8b2c447e522 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9000000000-36b132bdb8b2c447e522 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0079-2142001239-cf286f9b6e1ae0aef257 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-5171000093-ae8c28185354376456ee | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1197000140-74b2f9a9ecda7e39bc6e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-c857b0a42fb0e3eb68c2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-c857b0a42fb0e3eb68c2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0001009403-d6a5d1d824305176301d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000000009-649f4ea2f4fda729a1c0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000000009-649f4ea2f4fda729a1c0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0dik-0009009909-3ea6bd720b7b785aa123 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0019003206-8dbfd0b31619bf86d0f2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-0009001000-8d62b4c359a162cb6f1e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-2019000000-36177b60ee6ef90f9abf | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|