RefMet Compound Details

RefMet ID	RM0043694
MW structure	31121 (View MW Metabolite Database details)
RefMet name	GlcCer 14:1;O2(4E)/24:0;O
Alternative name	GlcCer(d14:1(4E)/24:0(OH))
Systematic name	N-(2-hydroxy-tetracosanoyl)-1-beta-glucosyl-tetradecasphing-4-enine
SMILES	CCCCCCCCCCCCCCCCCCCCCCC(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 38:1;O3	View other entries in RefMet with this sum composition
Exact mass	771.622434 (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	C44H85NO9	View other entries in RefMet with this formula
InChI	InChI=1S/C44H85NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(48)43(52)45-36(37(47)32-30-28-26-24-12-10-8-6- 4-2)35-53-44-42(51)41(50)40(49)39(34-46)54-44/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+/t36-,37+,38?,39+,40+, 41?,42?,44+/m0/s1
InChIKey	AKUNPUODMHJKPX-WORUOOATSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	HexCer (Hexosyl ceramides)
Pubchem CID	70699249
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)