RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0055977
RefMet name	PE O-18:0/39:0
Alternative name	PE(O-18:0/39:0)
Systematic name	1-octadecyl-2-nonatriacontanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PubChem Synonyms
Sum Composition	PE O-57:0	View other entries in RefMet with this sum composition
Exact mass	1027.927192 (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	C62H126NO7P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	91282 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C62H126NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55 -62(64)70-61(60-69-71(65,66)68-58-56-63)59-67-57-54-52-50-48-46-44-42-20-18-16-14-12-10-8-6-4-2/h61H,3-60,63H2,1-2H3,(H,65,66)/t61 -/m1/s1
InChIKey	CFQRDYJKWGRKSL-QRXDBQBNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphoethanolamines
Sub Class	O-PE (Ether Phosphatidylethanolamines)
Distribution of PE O-18:0/39:0 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 O-18:0/39:0
External Links
Pubchem CID	145718258
LIPID MAPS	LMGP02029AN3
KEGG ID	C04475
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 O-18:0/39:0

Rxn ID	KEGG Reaction	Enzyme
R04571	1-Alkyl-2-acylglycerophosphoethanolamine + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> O-1-Alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine + 2 Ferricytochrome b5 + 2 H2O	plasmanylethanolamine,ferrocytochrome b5:oxygen oxidoreductase (plasmenylethanolamine-forming)
R06364	CDP-ethanolamine + 1-Alkyl-2-acylglycerol <=> CMP + 1-Alkyl-2-acylglycerophosphoethanolamine	CDPethanolamine:1-alkyl-2-acylglycerol ethanolaminephosphotransferase

Table of KEGG human pathways containing PE O-18:0/39:0

Pathway ID	Human Pathway	# of reactions
hsa00565	Ether lipid metabolism	2
hsa01100	Metabolic pathways	1