Metabolomics Structure Database
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MW REGNO: | 153211 |
Common Name: | Tricaprylin |
Systematic Name: | 1,3-bis(octanoyloxy)propan-2-yl octanoate |
Synonyms: | Caprylic acid triglyceride; Caprylic triglyceride; Glycerol tricaprylate; Glycerol trioctanoate; Tricaprilin; Tricaprylyl glycerin; Tricaprylyl glycerol [PubChem Synonyms] |
Exact Mass: | |
Formula: | C27H50O6 |
InChIKey: | VLPFTAMPNXLGLX-UHFFFAOYSA-N |
ClassyFire superclass: | Lipids and lipid-like molecules [C0000012] |
ClassyFire class: | Glycerolipids [C0000175] |
ClassyFire subclass: | Triradylcglycerols [C0003815] |
ClassyFire direct parent: | Triacylglycerols [C0001135] |
SMILES: | CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC |
Studies: | Available studies(via PubChem CID) |
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Calculated physicochemical properties:
No data available
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y