Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	8974
Common Name:	TG(13:0/13:0/13:0)
Systematic Name:	1,2,3-tritridecanoyl-sn-glycerol
RefMet Name:	TG 13:0/13:0/13:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	680.5955 (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:	C42H80O6
InChIKey:	UDXANBFMQUOKTQ-UHFFFAOYSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
SMILES:	CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	117811
LIPID MAPS ID:	LMGL03012619
CHEBI ID:	177670
HMDB ID:	HMDB0031110
Chemspider ID:	105278

Calculated physicochemical properties (?):

Heavy Atoms:	48
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	41
van der Waals Molecular volume:	779.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	78.90 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	13.77
Molar Refractivity:	202.67
Fraction sp3 Carbons:	0.93
sp3 Carbons:	39

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