RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0119585
RefMet name	CerPE 18:0;O2/21:0
Alternative name	EPC(d18:0/21:0)
Systematic name	N-(heneicosanoyl)-sphinganine-1-phosphoethanolamine
Synonyms	PubChem Synonyms
Sum Composition	EPC 39:0;O2	View other entries in RefMet with this sum composition
Exact mass	732.614526 (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	C41H85N2O6P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	91599 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C41H85N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30 -28-26-24-22-16-14-12-10-8-6-4-2/h39-40,44H,3-38,42H2,1-2H3,(H,43,45)(H,46,47)/t39-,40+/m0/s1
InChIKey	HMCGIEXLFIQZGL-IOLBBIBUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](CCCCCCCCCCCCCCC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Phosphosphingolipids
Sub Class	CerPE
Distribution of CerPE 18:0;O2/21:0 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 CerPE 18:0;O2/21:0
External Links
Pubchem CID	145718540
LIPID MAPS	LMSP03029BUZ
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)