RefMet Compound Details

RefMet ID	RM0118747
MW structure	87855 (View MW Metabolite Database details)
RefMet name	Cer 18:0;O3/21:0
Alternative name	Cer(t18:0/21:0)
Systematic name	N-(heneicosanoyl)-4R-hydroxysphinganine
SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	Cer 39:0;O3	View other entries in RefMet with this sum composition
Exact mass	625.600909 (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	C39H79NO4	View other entries in RefMet with this formula
InChI	InChI=1S/C39H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(43)40-36(35-41)39(44)37(42)33-31-29-27-25-23-16-14-1 2-10-8-6-4-2/h36-37,39,41-42,44H,3-35H2,1-2H3,(H,40,43)/t36-,37+,39-/m0/s1
InChIKey	VPUIEVDRPBEQTL-UIJXAYEMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Ceramides
Sub Class	PhytoCer (Phytoceramides)
Pubchem CID	145715021
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)