RefMet Compound Details

RefMet ID	RM0159136
MW structure	87963 (View MW Metabolite Database details)
RefMet name	Cer 22:0;O3/18:0
Alternative name	Cer(t22:0/18:0)
Systematic name	N-(octadecanoyl)-4R-hydroxydocosasphinganine
SMILES	CCCCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	Cer 40:0;O3	View other entries in RefMet with this sum composition
Exact mass	639.616559 (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	C40H81NO4	View other entries in RefMet with this formula
InChI	InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(43)40(45)37(36-42)41-39(44)35-33-31-29-27-25-23-20-18-16-1 4-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)/t37-,38+,40-/m0/s1
InChIKey	SCXBWAFNUUIPFV-HIERITDVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Ceramides
Sub Class	PhytoCer (Phytoceramides)
Pubchem CID	145715118
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)