Metabolomics Structure Database

MDLMOL SDF CSV TSV

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:	470.3607 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10850
CHEBI ID:	76978
HMDB ID:	HMDB0011187
Drugbank ID:	DB12176
CHEMBL ID:	CHEMBL1406148
Plant Metabolite Hub(Pmhub):	MS000023198

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