RefMet Compound Details

RefMet ID	RM0039540
MW structure	90551 (View MW Metabolite Database details)
RefMet name	LacCer 21:1;O2/35:0
Alternative name	LacCer(d21:1/35:0)
Systematic name	N-(pentatriacontanoyl)-1-beta-lactosyl-4E-heneicosasphingenine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 56:1;O2	View other entries in RefMet with this sum composition
Exact mass	1169.962044 (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	C68H131NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C68H131NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-60(73)69-56 (57(72)51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2)55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62(75)61(74)58(53-70)8 0-68/h49,51,56-59,61-68,70-72,74-78H,3-48,50,52-55H2,1-2H3,(H,69,73)/b51-49+/t56-,57+,58+,59+,61-,62?,63?,64?,65?,66+,67+,68-/m0/s 1
InChIKey	BPFCDNZNEADIGS-LXNYLWNRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717495
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)