RefMet Compound Details

MW structure	40925 (View MW Metabolite Database details)
RefMet name	LPC 20:3(5Z,8Z,11Z)
Alternative name	LPC(20:3(5Z,8Z,11Z))
SMILES	CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LPC 20:3	View other entries in RefMet with this sum composition
Exact mass	545.348142 (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	C28H52NO7P	View other entries in RefMet with this formula
InChI	InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13, 15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/b13-12-,16-15-,19-18-/t27-/m1/s1
InChIKey	YHGXYYIGHBPDMX-BUTFDPNWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphocholines
Sub Class	LPC (Lysophosphatidylcholines)
Pubchem CID	53480467
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving LPC 20:3(5Z,8Z,11Z)

Rxn ID	KEGG Reaction	Enzyme
R01315	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + Fatty acid	phosphatidylcholine 2-acylhydrolase
R02114	Phosphatidylcholine + Sterol <=> 1-Acyl-sn-glycero-3-phosphocholine + Steryl ester	Phosphatidylcholine:sterol O-acyltransferase
R01318	Acyl-CoA + 1-Acyl-sn-glycero-3-phosphocholine <=> CoA + Phosphatidylcholine	Acyl-CoA:1-acyl-sn-glycero-3-phosphocholine O-acyltransferase
R02746	1-Acyl-sn-glycero-3-phosphocholine + H2O <=> sn-Glycero-3-phosphocholine + Fatty acid	1-Acyl-sn-glycero-3-phosphocholine acylhydrolase

Table of KEGG human pathways containing LPC 20:3(5Z,8Z,11Z)

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	4