RefMet Compound Details

RefMet ID	RM0039649
MW structure	90497 (View MW Metabolite Database details)
RefMet name	LacCer 21:0;O2/11:0
Alternative name	LacCer(d21:0/11:0)
Systematic name	N-(undecanoyl)-1-beta-lactosyl-heneicosasphinganine
SMILES	CCCCCCCCCCCCCCCCCC[C@H]([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)NC(=O)CC CCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 32:0;O2	View other entries in RefMet with this sum composition
Exact mass	835.602094 (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	C44H85NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C44H85NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-33(48)32(45-36(49)28-26-24-22-12-10-8-6-4-2)31-55-43-41(54)3 9(52)42(35(30-47)57-43)58-44-40(53)38(51)37(50)34(29-46)56-44/h32-35,37-44,46-48,50-54H,3-31H2,1-2H3,(H,45,49)/t32-,33+,34+,35+,37 -,38?,39?,40?,41?,42+,43+,44-/m0/s1
InChIKey	POXMVEVSAAOXPD-QMWLNDCKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717441
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)