RefMet Compound Details

MW structure	31134 (View MW Metabolite Database details)
RefMet name	GlcCer 16:2;O2(4E,6E)/24:0;O
Alternative name	GlcCer(d16:2(4E,6E)/24:0(OH))
Systematic name	N-(2-hydroxy-tetracosanoyl)-1-beta-glucosyl-4E,6E-hexadecasphingadienine
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/C=C/CCCCCCCCC)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	GlcCer 40:2;O3	View other entries in RefMet with this sum composition
Exact mass	797.638084 (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	C46H87NO9	View other entries in RefMet with this formula
InChI	InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(3 6-48)56-46)39(49)34-32-30-28-26-24-14-12-10-8-6-4-2/h28,30,32,34,38-44,46,48-53H,3-27,29,31,33,35-37H2,1-2H3,(H,47,54)/b30-28+,34- 32+/t38-,39+,40?,41+,42+,43?,44?,46+/m0/s1
InChIKey	AQVYAADESMMIQR-QSSMQLDISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	HexCer (Hexosyl ceramides)
Pubchem CID	70699262
Annotation level	3   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving GlcCer 16:2;O2(4E,6E)/24:0;O

Rxn ID	KEGG Reaction	Enzyme
R01497	UDP-glucose + N-Acylsphingosine <=> UDP + Glucosylceramide	UDP-glucose:N-acylsphingosine D-glucosyltransferase
R03354	Glucosylceramide + UDP-alpha-D-galactose <=> Lactosylceramide + UDP	UDP-alpha-D-galactose:beta-D-glucosyl-(1<->1)-ceramide 4-beta-D-galactosyltransferase
R01498	Glucosylceramide + H2O <=> D-Glucose + N-Acylsphingosine	D-Glucosyl-N-acylsphingosine glucohydrolase
R03355	Lactosylceramide + H2O <=> Glucosylceramide + D-Galactose	beta-D-Galactosyl-1,4-beta-D-glucosylceramide galactohydrolase

Table of KEGG human pathways containing GlcCer 16:2;O2(4E,6E)/24:0;O

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	4