RefMet Compound Details

RefMet ID	RM0042411
MW structure	90129 (View MW Metabolite Database details)
RefMet name	LacCer 14:1;O2/18:0
Alternative name	LacCer(d14:1/18:0)
Systematic name	N-(octadecanoyl)-1-beta-lactosyl-4E-tetradecasphingenine
SMILES	CCCCCCCCCCCCCCCCCC(=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/CCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 32:1;O2	View other entries in RefMet with this sum composition
Exact mass	833.586444 (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	C44H83NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C44H83NO13/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(49)45-32(33(48)27-25-23-21-19-12-10-8-6-4-2)31-55-43-41(54)3 9(52)42(35(30-47)57-43)58-44-40(53)38(51)37(50)34(29-46)56-44/h25,27,32-35,37-44,46-48,50-54H,3-24,26,28-31H2,1-2H3,(H,45,49)/b27- 25+/t32-,33+,34+,35+,37-,38?,39?,40?,41?,42+,43+,44-/m0/s1
InChIKey	SHBDHDJVNWZXQP-GFVLZKFNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717074
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)