RefMet Compound Details

MW structure	31127 (View MW Metabolite Database details)
RefMet name	GlcCer 15:2;O2(4E,6E)/20:0;O
Alternative name	GlcCer(d15:2(4E,6E)/20:0(OH))
Systematic name	N-(2-hydroxy-eicosanoyl)-1-beta-glucosyl-4E,6E-pentadecasphingadienine
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/C=C/CCCCCCCC)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	GlcCer 35:2;O3	View other entries in RefMet with this sum composition
Exact mass	727.559834 (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	C41H77NO9	View other entries in RefMet with this formula
InChI	InChI=1S/C41H77NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(45)40(49)42-33(32-50-41-39(48)38(47)37(46)36(31-43)51-41)3 4(44)29-27-25-23-21-14-12-10-8-6-4-2/h23,25,27,29,33-39,41,43-48H,3-22,24,26,28,30-32H2,1-2H3,(H,42,49)/b25-23+,29-27+/t33-,34+,35 ?,36+,37+,38?,39?,41+/m0/s1
InChIKey	BNKKBXVEPWBZOS-RTQVWTQMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	HexCer (Hexosyl ceramides)
Pubchem CID	70699255
Annotation level	3   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving GlcCer 15:2;O2(4E,6E)/20:0;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 15:2;O2(4E,6E)/20:0;O

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	4