RefMet Compound Details

RefMet ID	RM0047590
MW structure	31118 (View MW Metabolite Database details)
RefMet name	GlcCer 14:1;O2(4E)/20:0;O
Alternative name	GlcCer(d14:1(4E)/20:0(OH))
Systematic name	N-(2-hydroxy-eicosanoyl)-1-beta-glucosyl-tetradecasphing-4-enine
SMILES	CCCCCCCCCCCCCCCCCCC(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 34:1;O3	View other entries in RefMet with this sum composition
Exact mass	715.559834 (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	C40H77NO9	View other entries in RefMet with this formula
InChI	InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-34(44)39(48)41-32(33(43)28-26-24-22-20-12-10-8-6-4-2)31-49-40 -38(47)37(46)36(45)35(30-42)50-40/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+/t32-,33+,34?,35+,36+,37?,38?,40+/ m0/s1
InChIKey	YYILQTLJZBSOCA-QBZFBHFLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	HexCer (Hexosyl ceramides)
Pubchem CID	70699246
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)