RefMet Compound Details

MW structure	34353 (View MW Metabolite Database details)
RefMet name	SHexCer 18:1;O2/24:0
Alternative name	SHexCer(d18:1/24:0)
Systematic name	(3'-sulfo)Galbeta-Cer(d18:1/24:0)
SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCC CCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	SHexCer 42:1;O2	View other entries in RefMet with this sum composition
Exact mass	891.646936 (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	C48H93NO11S	View other entries in RefMet with this formula
InChI	InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14 -12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,5 2)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46?,47?,48+/m0/s1
InChIKey	MEAZTWJVOWHKJM-YQTIZROBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	SHexCer (Sulfatides)
Pubchem CID	24779585
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)