RefMet Compound Details

RefMet ID	RM0039537
MW structure	90529 (View MW Metabolite Database details)
RefMet name	LacCer 21:1;O2/13:0
Alternative name	LacCer(d21:1/13:0)
Systematic name	N-(tridecanoyl)-1-beta-lactosyl-4E-heneicosasphingenine
SMILES	CCCCCCCCCCCCCCCC/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 )CCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 34:1;O2	View other entries in RefMet with this sum composition
Exact mass	861.617744 (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	C46H87NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-14-12-10-8-6-4-2)33-57-45-4 3(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51 )/b29-27+/t34-,35+,36+,37+,39-,40?,41?,42?,43?,44+,45+,46-/m0/s1
InChIKey	RSDBYNWKAPDNFD-JXGKOFJOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717473
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)