RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0021381
RefMet name	TG 13:0/19:1(9Z)/21:0
Alternative name	TG(13:0/19:1(9Z)/21:0)
Systematic name	1-tridecanoyl-2-9Z-nonadecenoyl-3-heneicosanoyl-sn-glycerol
Synonyms	PubChem Synonyms
Sum Composition	TG 53:1	View other entries in RefMet with this sum composition
Exact mass	874.798940 (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	C56H106O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	10393 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12 -9-6-3)62-56(59)50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h27,30,53H,4-26,28-29,31-52H2,1-3H3/b30-27-/t53-/m1/s1
InChIKey	TWVILKGWKJQIKX-MWTOEGPMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC 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 13:0/19:1(9Z)/21:0 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 13:0/19:1(9Z)/21:0
External Links
Pubchem CID	56937828
LIPID MAPS	LMGL03014038
KEGG ID	C00422
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 13:0/19:1(9Z)/21:0

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 13:0/19:1(9Z)/21:0

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