RefMet Compound Details

RefMet ID	RM0160247
MW structure	90100 (View MW Metabolite Database details)
RefMet name	LacCer 14:0;O2/17:0
Alternative name	LacCer(d14:0/17:0)
Systematic name	N-(heptadecanoyl)-1-beta-lactosyl-tetradecasphinganine
SMILES	CCCCCCCCCCCCCCCCC(=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](CC CCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 31:0;O2	View other entries in RefMet with this sum composition
Exact mass	821.586444 (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	C43H83NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C43H83NO13/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(48)44-31(32(47)26-24-22-20-18-12-10-8-6-4-2)30-54-42-40(53)38(5 1)41(34(29-46)56-42)57-43-39(52)37(50)36(49)33(28-45)55-43/h31-34,36-43,45-47,49-53H,3-30H2,1-2H3,(H,44,48)/t31-,32+,33+,34+,36-,3 7?,38?,39?,40?,41+,42+,43-/m0/s1
InChIKey	JVSPHGSPVZZIIC-UERRVOMFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717045
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)