Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	8976
Common Name:	TG(15:0/15:0/15:0)
Systematic Name:	1,2,3-tripentadecanoyl-sn-glycerol
RefMet Name:	TG 15:0/15:0/15:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	764.6894 (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:	C48H92O6
InChIKey:	CLJLWABDLPQTHL-UHFFFAOYSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
SMILES:	CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4290702
LIPID MAPS ID:	LMGL03012621
CHEBI ID:	140929
HMDB ID:	HMDB0042989
Chemspider ID:	3496974

Calculated physicochemical properties (?):

Heavy Atoms:	54
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	47
van der Waals Molecular volume:	883.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	78.90 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	16.11
Molar Refractivity:	230.37
Fraction sp3 Carbons:	0.94
sp3 Carbons:	45

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