RefMet Compound Details

RefMet ID	RM0042702
MW structure	90328 (View MW Metabolite Database details)
RefMet name	LacCer 17:1;O2/37:0
Alternative name	LacCer(d17:1/37:0)
Systematic name	N-(heptatriacontanoyl)-1-beta-lactosyl-4E-heptadecasphingenine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 54:1;O2	View other entries in RefMet with this sum composition
Exact mass	1141.930744 (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	C66H127NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C66H127NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-58(71 )67-54(55(70)49-47-45-43-41-39-16-14-12-10-8-6-4-2)53-77-65-63(76)61(74)64(57(52-69)79-65)80-66-62(75)60(73)59(72)56(51-68)78-66/h 47,49,54-57,59-66,68-70,72-76H,3-46,48,50-53H2,1-2H3,(H,67,71)/b49-47+/t54-,55+,56+,57+,59-,60?,61?,62?,63?,64+,65+,66-/m0/s1
InChIKey	BMRGBAPTAHUCGF-DBWBNIEUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717273
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)