RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0097576
RefMet name	PA O-20:0/13:0
Alternative name	PA(O-20:0/13:0)
Systematic name	1-eicosyl-2-tridecanoyl-sn-glycero-3-phosphate
Synonyms	PubChem Synonyms
Sum Composition	PA O-33:0	View other entries in RefMet with this sum composition
Exact mass	648.509393 (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	C36H73O7P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	21021 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C36H73O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-41-33-35(34-42-44(38,39)40)43-36(37)31-29-27-25-23-14-1 2-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,38,39,40)/t35-/m1/s1
InChIKey	LLVSYIBYMAKKSZ-PGUFJCEWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphates
Sub Class	O-PA (Ether Phosphatidic acids)
Distribution of PA O-20:0/13:0 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 O-20:0/13:0
External Links
Pubchem CID	52929606
LIPID MAPS	LMGP10020043
KEGG ID	C05977
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 PA O-20:0/13:0

Rxn ID	KEGG Reaction	Enzyme
R04162	2-Acyl-1-alkyl-sn-glycero-3-phosphate + H2O <=> 1-Alkyl-2-acylglycerol + Orthophosphate	1-Alkyl-2-acyl-sn-glycero-3-phosphate phosphohydrolase

Table of KEGG human pathways containing PA O-20:0/13:0

Pathway ID	Human Pathway	# of reactions
hsa00565	Ether lipid metabolism	1