RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0001016
RefMet name	PC 42:5
Alternative name	PC(42:5)
Sum Composition	PC 42:5	View other entries in RefMet with this sum composition
Exact mass	863.640407 (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	C50H90NO8P	View other entries in RefMet with this formula
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphocholines
Sub Class	PC (Phosphatidylcholines)
Distribution of PC 42:5 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 PC 42:5
External Links
ChEBI ID	66966
KEGG ID	C00157
Structural annotation level
Annotation level	4   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Abbrev	# of Studies	Refmet name(exact structures)	Systematic name
PC 42:5	3	PC 20:0/22:5(7Z,10Z,13Z,16Z,19Z)	1-eicosanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
PC 42:5		PC 20:1(11Z)/22:4(7Z,10Z,13Z,16Z)	1-(11Z-eicosenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phosphocholine
PC 42:5		PC 20:3(8Z,11Z,14Z)/22:2(13Z,16Z)	1-(8Z,11Z,14Z-eicosatrienoyl)-2-(13Z,16Z-docosadienoyl)-glycero-3-phosphocholine
PC 42:5			1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(11Z-docosenoyl)-glycero-3-phosphocholine
PC 42:5		PC 20:5(5Z,8Z,11Z,14Z,17Z)/22:0	1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-docosanoyl-glycero-3-phosphocholine
PC 42:5			1-docosanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycero-3-phosphocholine
PC 42:5			1-(11Z-docosenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphocholine
PC 42:5			1-(13Z,16Z-docosadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphocholine
PC 42:5			1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(11Z-eicosenoyl)-glycero-3-phosphocholine

Table of KEGG reactions in human pathways involving PC 42:5

Rxn ID	KEGG Reaction	Enzyme
R01310	Phosphatidylcholine + H2O <=> Phosphatidate + Choline	phosphatidylcholine phosphatidohydrolase
R01315	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + Fatty acid	phosphatidylcholine 2-acylhydrolase
R01316	Phosphatidylcholine + H2O <=> 2-Acyl-sn-glycero-3-phosphocholine + Fatty acid	phosphatidylcholine 1-acylhydrolase
R01317	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + Arachidonate	phosphatidylcholine 2-acylhydrolase
R01318	Acyl-CoA + 1-Acyl-sn-glycero-3-phosphocholine <=> CoA + Phosphatidylcholine	Acyl-CoA:1-acyl-sn-glycero-3-phosphocholine O-acyltransferase
R01320	S-Adenosyl-L-methionine + Phosphatidyl-N-dimethylethanolamine <=> S-Adenosyl-L-homocysteine + Phosphatidylcholine	S-adenosyl-L-methionine:phosphatidyl-N-dimethylethanolamine N-methyltransferase
R01321	CDP-choline + 1,2-Diacyl-sn-glycerol <=> CMP + Phosphatidylcholine	CDP-choline:1,2-diacyl-sn-glycerol cholinephosphotransferase
R02114	Phosphatidylcholine + Sterol <=> 1-Acyl-sn-glycero-3-phosphocholine + Steryl ester	Phosphatidylcholine:sterol O-acyltransferase
R07064	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + Linoleate	phosphatidylcholine 2-acylhydrolase
R07377	Phosphatidylcholine + L-Serine <=> Phosphatidylserine + Choline	Phosphatidylcholine + L-Serine <=> Phosphatidylserine + Choline
R07859	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + (9Z,12Z,15Z)-Octadecatrienoic acid	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + (9Z,12Z,15Z)-Octadecatrienoic acid
R07860	Phosphatidylcholine + H2O <=> 2-Acyl-sn-glycero-3-phosphocholine + (9Z,12Z,15Z)-Octadecatrienoic acid	Phosphatidylcholine + H2O <=> 2-Acyl-sn-glycero-3-phosphocholine + (9Z,12Z,15Z)-Octadecatrienoic acid

Table of KEGG human pathways containing PC 42:5

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	8
hsa00592	alpha-Linolenic acid metabolism	2
hsa00590	Arachidonic acid metabolism	1
hsa00591	Linoleic acid metabolism	1