RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0054094
RefMet name	PC O-18:0/21:0
Alternative name	PC(O-18:0/21:0)
Systematic name	1-octadecyl-2-heneicosanoyl-sn-glycero-3-phosphocholine
Synonyms	PubChem Synonyms
Sum Composition	PC O-39:0	View other entries in RefMet with this sum composition
Exact mass	817.692442 (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	C47H96NO7P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	14761 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C47H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-4 2-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/t46-/m1/s1
InChIKey	CWYKHICYXOTGKN-YACUFSJGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphocholines
Sub Class	O-PC (Ether Phosphatidylcholines)
Distribution of PC O-18:0/21:0 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 PC O-18:0/21:0
External Links
Pubchem CID	52923800
LIPID MAPS	LMGP01020212
KEGG ID	C05212
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 PC O-18:0/21:0

Rxn ID	KEGG Reaction	Enzyme
R03438	Acyl-CoA + 1-Organyl-2-lyso-sn-glycero-3-phosphocholine <=> CoA + 1-Radyl-2-acyl-sn-glycero-3-phosphocholine	Acyl-CoA:1-alkyl-sn-glycero-3-phosphocholine O-acyltransferase
R07387	1-Radyl-2-acyl-sn-glycero-3-phosphocholine + H2O <=> 1-Organyl-2-lyso-sn-glycero-3-phosphocholine + Carboxylate	plasmanylcholine 2-acylhydrolase
R07389	1-Alkyl-2-acylglycerol + CDP-choline <=> 1-Radyl-2-acyl-sn-glycero-3-phosphocholine + CMP	1-Alkyl-2-acylglycerol + CDP-choline <=> 1-Radyl-2-acyl-sn-glycero-3-phosphocholine + CMP

Table of KEGG human pathways containing PC O-18:0/21:0

Pathway ID	Human Pathway	# of reactions
hsa00565	Ether lipid metabolism	3