RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0133285
RefMet name	DG 16:0/16:0/0:0
Synonyms	PubChem Synonyms
Exact mass	568.5067 (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	C35H68O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	5795 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	JEJLGIQLPYYGEE-XIFFEERXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerolipids
Main Class	Diradylglycerols
Sub Class	DAG (Diacylglycerols)
Distribution of DG 16:0/16:0/0:0 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 DG 16:0/16:0/0:0
External Links
Pubchem CID	644078
LIPID MAPS	LMGL02010009
ChEBI ID	82929
KEGG ID	C00641
HMDB ID	HMDB0007098
Chemspider ID	559127
MetaCyc ID	CPD66-34
Spectral data for DG 16:0/16:0/0:0 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 DG 16:0/16:0/0:0

Rxn ID	KEGG Reaction	Enzyme
R02239	Phosphatidate + H2O <=> 1,2-Diacyl-sn-glycerol + Orthophosphate	1,2-diacyl-sn-glycerol 3-phosphate phosphohydrolase
R02240	ATP + 1,2-Diacyl-sn-glycerol <=> ADP + Phosphatidate	ATP:1,2-diacylglycerol 3-phosphotransferase
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
R02687	1,2-Diacyl-sn-glycerol + H2O <=> 1-Acylglycerol + Fatty acid	1,2-diacyl-sn-glycerol acylhydrolase
R03755	Acyl-CoA + 1-Acylglycerol <=> CoA + 1,2-Diacyl-sn-glycerol	acyl-CoA:2-acylglycerol O-acyltransferase
R03756	2,3-Dehydroacyl-CoA + 1-Acylglycerol <=> CoA + 1,2-Diacyl-sn-glycerol	2,3-dehydroacyl-CoA:2-acylglycerol O-acyltransferase
R05333	Phospholipid + 1,2-Diacyl-sn-glycerol <=> Lysophospholipid + Triacylglycerol	Phospholipid:1,2-diacyl-sn-glycerol O-acyltransferase
R09944	CTP + 1,2-Diacyl-sn-glycerol <=> CDP + Phosphatidate	CTP:1,2-diacyl-sn-glycerol 3-phosphotransferase

Table of KEGG human pathways containing DG 16:0/16:0/0:0

Pathway ID	Human Pathway	# of reactions
hsa00561	Glycerolipid metabolism	8
hsa00564	Glycerophospholipid metabolism	4
hsa01100	Metabolic pathways	4
hsa04070	Phosphatidylinositol signaling system	3