RefMet Compound Details

RefMet ID	RM0039652
MW structure	90544 (View MW Metabolite Database details)
RefMet name	LacCer 21:1;O2/28:0
Alternative name	LacCer(d21:1/28:0)
Systematic name	N-(octacosanoyl)-1-beta-lactosyl-4E-heneicosasphingenine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 49:1;O2	View other entries in RefMet with this sum composition
Exact mass	1071.852494 (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	C61H117NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C61H117NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-53(66)62-49(50(65)44-42-40-38-36 -34-32-30-20-18-16-14-12-10-8-6-4-2)48-72-60-58(71)56(69)59(52(47-64)74-60)75-61-57(70)55(68)54(67)51(46-63)73-61/h42,44,49-52,54- 61,63-65,67-71H,3-41,43,45-48H2,1-2H3,(H,62,66)/b44-42+/t49-,50+,51+,52+,54-,55?,56?,57?,58?,59+,60+,61-/m0/s1
InChIKey	IANCFYQQLFZXER-KDZJQMAMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717488
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)