RefMet Compound Details

RefMet ID	RM0047358
MW structure	31119 (View MW Metabolite Database details)
RefMet name	GlcCer 14:1;O2(4E)/22:0;O
Alternative name	GlcCer(d14:1(4E)/22:0(OH))
Systematic name	N-(2-hydroxy-docosanoyl)-1-beta-glucosyl-tetradecasphing-4-enine
SMILES	CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](/C=C/CCCCCCCCC)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	GlcCer 36:1;O3	View other entries in RefMet with this sum composition
Exact mass	743.591134 (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	C42H81NO9	View other entries in RefMet with this formula
InChI	InChI=1S/C42H81NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-36(46)41(50)43-34(35(45)30-28-26-24-22-12-10-8-6-4-2)33 -51-42-40(49)39(48)38(47)37(32-44)52-42/h28,30,34-40,42,44-49H,3-27,29,31-33H2,1-2H3,(H,43,50)/b30-28+/t34-,35+,36?,37+,38+,39?,40 ?,42+/m0/s1
InChIKey	GHNREAZJCHXLJM-AMKQYDTNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	HexCer (Hexosyl ceramides)
Pubchem CID	70699247
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)