| Record Information |
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| Version | 1.0 |
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| Creation date | 2020-04-03 14:12:52 UTC |
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| Update date | 2020-04-03 14:12:53 UTC |
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| Primary ID | FDB097822 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | TG(17:0/17:0/18:4(6Z,9Z,12Z,15Z))[iso3] |
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| Description | TG(17:0/17:0/18:4(6Z,9Z,12Z,15Z))[iso3] 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. Based on a literature review very few articles have been published on TG(17:0/17:0/18:4(6Z,9Z,12Z,15Z))[iso3]. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C53H96O6 |
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| IUPAC name | (2S)-2,3-bis(heptadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate |
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| InChI Identifier | InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,27,50H,4-7,9-10,12-16,18-19,21-24,26,28-49H2,1-3H3/b11-8-,20-17-,27-25-/t50-/m0/s1 |
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| InChI Key | XCRVZQKOXHLKQX-VSCFVRSVSA-N |
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| Isomeric SMILES | [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC |
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| Average Molecular Weight | 829.345 |
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| Monoisotopic Molecular Weight | 828.720690811 |
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| Classification |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerolipids |
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| Sub Class | Triradylcglycerols |
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| Direct Parent | Triacylglycerols |
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| Alternative Parents | |
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| Substituents | - Triacyl-sn-glycerol
- Octadecanoid
- 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
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0pbi-0093081050-0cf284644efab9787271 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zi9-0094031210-f100555d5be207002a73 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0r30-0092021300-8e979102ed078b2ec0fe | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0v00-0090010010-f9a75e165ac13bb79833 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kxr-0090000000-bfdab4096e3188a779e4 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0690-1090000000-1408884110c04607e6db | 2019-02-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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