RefMet Compound Details

RefMet ID	RM0039687
MW structure	90481 (View MW Metabolite Database details)
RefMet name	LacCer 20:1;O2/25:0
Alternative name	LacCer(d20:1/25:0)
Systematic name	N-(pentacosanoyl)-1-beta-lactosyl-4E-eicosasphingenine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@@H](CO)O1)O[C@H]1C(C([C@H]([C@@H](CO)O1)O)O)O)O)O)[ C@@H](/C=C/CCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 45:1;O2	View other entries in RefMet with this sum composition
Exact mass	1015.789894 (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	C57H109NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C57H109NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-49(62)58-45(46(61)40-38-36-34-32-30-28-26 -18-16-14-12-10-8-6-4-2)44-68-56-54(67)52(65)55(48(43-60)70-56)71-57-53(66)51(64)50(63)47(42-59)69-57/h38,40,45-48,50-57,59-61,63- 67H,3-37,39,41-44H2,1-2H3,(H,58,62)/b40-38+/t45-,46+,47+,48+,50-,51?,52?,53?,54?,55+,56+,57-/m0/s1
InChIKey	QDTFHPOJFONLQE-XSRAPLQUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717425
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)