RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0107665
RefMet name	PE 23:0/23:0
Alternative name	PE(23:0/23:0)
Systematic name	1-2-di-tricosanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PubChem Synonyms
Sum Composition	PE 46:0	View other entries in RefMet with this sum composition
Exact mass	887.734307 (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	C51H102NO8P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	91138 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C51H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51 (54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49H,3-48,52H2,1-2H3,(H,55,56)/t49-/m1/s1
InChIKey	QXTHVSQLRUBIRM-ANFMRNGASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphoethanolamines
Sub Class	PE (Phosphatidylethanolamines)
Distribution of PE 23:0/23:0 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 PE 23:0/23:0
External Links
Pubchem CID	134762697
LIPID MAPS	LMGP02019D6A
KEGG ID	C00350
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 PE 23:0/23:0

Rxn ID	KEGG Reaction	Enzyme
R02051	Phosphatidylethanolamine + H2O <=> Ethanolamine + Phosphatidate	phosphatidylethanolamine phosphatidohydrolase
R02053	Phosphatidylethanolamine + H2O <=> 1-Acyl-sn-glycero-3-phosphoethanolamine + Fatty acid	phosphatidylethanolamine 2-acylhydrolase
R02054	Phosphatidylethanolamine + H2O <=> 2-Acyl-sn-glycero-3-phosphoethanolamine + Fatty acid	phosphatidylethanolamine 1-acylhydrolase
R02055	Phosphatidylserine <=> Phosphatidylethanolamine + CO2	Phsophatidyl-L-serine carboxy-lyase
R02056	S-Adenosyl-L-methionine + Phosphatidylethanolamine <=> S-Adenosyl-L-homocysteine + Phosphatidyl-N-methylethanolamine	S-adenosyl-L-methionine:phosphatidylethanolamine N-methyltransferase
R02057	CDP-ethanolamine + 1,2-Diacyl-sn-glycerol <=> CMP + Phosphatidylethanolamine	CDPethanolamine:1,2-diacylglycerol ethanolaminephosphotransferase
R04480	Phosphatidylethanolamine + CoA <=> 1-Acyl-sn-glycero-3-phosphoethanolamine + Acyl-CoA	Acyl-CoA:1-acyl-sn-glycero-3-phosphoethanolamine O-acyltransferase
R07376	Phosphatidylethanolamine + L-Serine <=> Phosphatidylserine + Ethanolamine	L-1-phosphatidylethanolamine:L-serine phosphatidyltransferase
R08107	Phosphatidylethanolamine + G00149 <=> 1,2-Diacyl-sn-glycerol + G13044	Phosphatidylethanolamine + G00149 <=> 1,2-Diacyl-sn-glycerol + G13044
R12351	G13128 + Phosphatidylethanolamine <=> G00148 + 1,2-Diacyl-sn-glycerol	G13128 + Phosphatidylethanolamine <=> G00148 + 1,2-Diacyl-sn-glycerol
R12702	Phosphatidylethanolamine + G13044 <=> 1,2-Diacyl-sn-glycerol + G13152	GPI ethanolamine phosphate transferase 2/3 subunit F

Table of KEGG human pathways containing PE 23:0/23:0

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	8
hsa00563	Glycosylphosphatidylinositol (GPI)-anchor biosynthesis	3
hsa01100	Metabolic pathways	1