RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0172416
RefMet name	PA 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0
Systematic name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-octadecanoyl-sn-glycero-3-phosphate
Synonyms	PubChem Synonyms
Sum Composition	PA 40:6	View other entries in RefMet with this sum composition
Exact mass	748.504308 (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	C43H73O8P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	20824 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	JKFYKLLRXLKEED-QAINBYAMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphates
Sub Class	PA (Phosphatidic acids)
Distribution of PA 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0 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 PA 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0
External Links
Pubchem CID	52929419
LIPID MAPS	LMGP10010826
ChEBI ID	170478
KEGG ID	C00416
HMDB ID	HMDB0115406
Structural annotation level
Annotation level	3   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Abbrev	# of Studies	Refmet name(exact structures)	Systematic name
PA 40:6	2	PA 18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate
PA 40:6	1	PA 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-octadecanoyl-glycero-3-phosphate
PA 40:6			1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phosphate
PA 40:6			1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(13Z,16Z-docosadienoyl)-glycero-3-phosphate
PA 40:6			1-(11Z-eicosenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycero-3-phosphate
PA 40:6			1-(11Z,14Z-eicosadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphate
PA 40:6			1,2-di-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphate
PA 40:6			1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(11Z,14Z-eicosadienoyl)-glycero-3-phosphate
PA 40:6			1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(11Z-eicosenoyl)-glycero-3-phosphate
PA 40:6			1-(13Z,16Z-docosadienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycero-3-phosphate
PA 40:6			1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate

Table of KEGG reactions in human pathways involving PA 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0

Rxn ID	KEGG Reaction	Enzyme
R01310	Phosphatidylcholine + H2O <=> Phosphatidate + Choline	phosphatidylcholine phosphatidohydrolase
R01799	CTP + Phosphatidate <=> Diphosphate + CDP-diacylglycerol	CTP:phosphatidate cytidyltransferase
R02051	Phosphatidylethanolamine + H2O <=> Ethanolamine + Phosphatidate	phosphatidylethanolamine phosphatidohydrolase
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
R02241	Phosphatidate + CoA <=> 1-Acyl-sn-glycerol 3-phosphate + Acyl-CoA	acyl-CoA:1-acyl-sn-glycerol-3-phosphate 2-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 PA 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	6
hsa00561	Glycerolipid metabolism	3
hsa04070	Phosphatidylinositol signaling system	2
hsa01100	Metabolic pathways	1