RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0087240
RefMet name	TG 14:0/14:0/14:0
Alternative name	TG(14:0/14:0/14:0)
Systematic name	1,2,3-tritetradecanoyl-sn-glycerol
Synonyms	PubChem Synonyms
Sum Composition	TG 42:0	View other entries in RefMet with this sum composition
Exact mass	722.642440 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C45H86O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	8971 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38- 35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
InChIKey	DUXYWXYOBMKGIN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerolipids
Main Class	Triradylglycerols
Sub Class	TAG (Triacylglycerols)
Distribution of TG 14:0/14:0/14:0 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting TG 14:0/14:0/14:0
External Links
Pubchem CID	11148
LIPID MAPS	LMGL03012616
ChEBI ID	77391
KEGG ID	C00422
HMDB ID	HMDB0042061
Chemspider ID	10675
Spectral data for TG 14:0/14:0/14:0 standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving TG 14:0/14:0/14:0

Rxn ID	KEGG Reaction	Enzyme
R01350	Glycerol + Fatty acid <=> Triacylglycerol	Glycerol acylhydrolase
R02250	Triacylglycerol + H2O <=> 1,2-Diacyl-sn-glycerol + Fatty acid	triacylglycerol acylhydrolase
R02251	Triacylglycerol + CoA <=> 1,2-Diacyl-sn-glycerol + Acyl-CoA	acyl-CoA:1,2-diacyl-sn-glycerol O-acyltransferase
R05333	Phospholipid + 1,2-Diacyl-sn-glycerol <=> Lysophospholipid + Triacylglycerol	Phospholipid:1,2-diacyl-sn-glycerol O-acyltransferase

Table of KEGG human pathways containing TG 14:0/14:0/14:0

Pathway ID	Human Pathway	# of reactions
hsa00561	Glycerolipid metabolism	3
hsa01100	Metabolic pathways	1