RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156606
RefMet name	CerPE 18:0;O2/13:0
Alternative name	EPC(d18:0/13:0)
Systematic name	N-(tridecanoyl)-sphinganine-1-phosphoethanolamine
Synonyms	PubChem Synonyms
Sum Composition	EPC 31:0;O2	View other entries in RefMet with this sum composition
Exact mass	620.489326 (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	C33H69N2O6P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	91591 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C33H69N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-32(36)31(30-41-42(38,39)40-29-28-34)35-33(37)27-25-23-21-19-14-12-10 -8-6-4-2/h31-32,36H,3-30,34H2,1-2H3,(H,35,37)(H,38,39)/t31-,32+/m0/s1
InChIKey	NVNJDOOWSKFMST-AJQTZOPKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCC)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;O2/13:0 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 CerPE 18:0;O2/13:0
External Links
Pubchem CID	145718533
LIPID MAPS	LMSP03029BTD
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)