Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	8561
Common Name:	TG(21:0/21:0/21:0)
Systematic Name:	1,2,3-triheneicosanoyl-sn-glycerol
RefMet Name:	TG 21:0/21:0/21:0
Synonyms:	1,2,3-triheneicosanoyl-glycerol [PubChem Synonyms]
Exact Mass:	1016.9711 (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:	C66H128O6
InChIKey:	UTPJJAGAXCDLAG-UHFFFAOYSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
SMILES:	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4118145
LIPID MAPS ID:	LMGL03012206
HMDB ID:	HMDB0031090
Chemspider ID:	3331559

Calculated physicochemical properties (?):

Heavy Atoms:	72
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	65
van der Waals Molecular volume:	1195.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	78.90 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	23.14
Molar Refractivity:	313.48
Fraction sp3 Carbons:	0.95
sp3 Carbons:	63

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