RefMet Compound Details

RefMet ID	RM0160096
MW structure	90594 (View MW Metabolite Database details)
RefMet name	LacCer 22:1;O2/18:0
Alternative name	LacCer(d22:1/18:0)
Systematic name	N-(octadecanoyl)-1-beta-lactosyl-4E-docosasphingenine
SMILES	CCCCCCCCCCCCCCCCC/C=C/[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)CCCCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 40:1;O2	View other entries in RefMet with this sum composition
Exact mass	945.711644 (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	C52H99NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-41(56)40(53-44(57)36-34-32-30-28-26-24-21-18-16-14-12-10- 8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-3 9H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46?,47?,48?,49?,50+,51+,52-/m0/s1
InChIKey	WHJIJOBRPMHOQU-MZWYBHKDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717538
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)