RefMet Compound Details

RefMet ID	RM0039617
MW structure	90577 (View MW Metabolite Database details)
RefMet name	LacCer 22:0;O2/31:0
Alternative name	LacCer(d22:0/31:0)
Systematic name	N-(hentriacontanoyl)-1-beta-lactosyl-docosasphinganine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 53:0;O2	View other entries in RefMet with this sum composition
Exact mass	1129.930744 (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	C65H127NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C65H127NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-57(70)66-53(54(69)48-46 -44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2)52-76-64-62(75)60(73)63(56(51-68)78-64)79-65-61(74)59(72)58(71)55(50-67)77-65/h53- 56,58-65,67-69,71-75H,3-52H2,1-2H3,(H,66,70)/t53-,54+,55+,56+,58-,59?,60?,61?,62?,63+,64+,65-/m0/s1
InChIKey	KTNTXEOCTLMEQU-UBABGISPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717521
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)