RefMet Compound Details

RefMet ID	RM0160657
MW structure	90587 (View MW Metabolite Database details)
RefMet name	LacCer 22:1;O2/11:0
Alternative name	LacCer(d22:1/11:0)
Systematic name	N-(undecanoyl)-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)CCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 33:1;O2	View other entries in RefMet with this sum composition
Exact mass	847.602094 (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	C45H85NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C45H85NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-34(49)33(46-37(50)29-27-25-23-12-10-8-6-4-2)32-56-44-42(5 5)40(53)43(36(31-48)58-44)59-45-41(54)39(52)38(51)35(30-47)57-45/h26,28,33-36,38-45,47-49,51-55H,3-25,27,29-32H2,1-2H3,(H,46,50)/b 28-26+/t33-,34+,35+,36+,38-,39?,40?,41?,42?,43+,44+,45-/m0/s1
InChIKey	XJFLKPKYOFIRDF-HAFKTVCOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717531
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)