RefMet Compound Details

RefMet ID	RM0040630
MW structure	90545 (View MW Metabolite Database details)
RefMet name	LacCer 21:1;O2/29:0
Alternative name	LacCer(d21:1/29:0)
Systematic name	N-(nonacosanoyl)-1-beta-lactosyl-4E-heneicosasphingenine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 50:1;O2	View other entries in RefMet with this sum composition
Exact mass	1085.868144 (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	C62H119NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C62H119NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-54(67)63-50(51(66)45-43-41-39 -37-35-33-31-20-18-16-14-12-10-8-6-4-2)49-73-61-59(72)57(70)60(53(48-65)75-61)76-62-58(71)56(69)55(68)52(47-64)74-62/h43,45,50-53, 55-62,64-66,68-72H,3-42,44,46-49H2,1-2H3,(H,63,67)/b45-43+/t50-,51+,52+,53+,55-,56?,57?,58?,59?,60+,61+,62-/m0/s1
InChIKey	WLQRYOWBPTXCLB-QPJGRNQSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717489
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)