RefMet Compound Details

MW structure	89954 (View MW Metabolite Database details)
RefMet name	GlcCer 18:0;O3/21:0
Alternative name	GlcCer(t18:0/21:0)
Systematic name	N-(heneicosanoyl)-1-beta-glucosyl-4R-hydroxysphinganine
SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@@H](CO)O1)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	GlcCer 39:0;O3	View other entries in RefMet with this sum composition
Exact mass	787.653734 (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	C45H89NO9	View other entries in RefMet with this formula
InChI	InChI=1S/C45H89NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(49)46-37(36-54-45-44(53)43(52)42(51)39(35-47)55-45)4 1(50)38(48)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h37-39,41-45,47-48,50-53H,3-36H2,1-2H3,(H,46,49)/t37-,38+,39+,41-,42+,43?,44?,45+ /m0/s1
InChIKey	RHGROFDDFOYISK-UUDIJHDFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	HexCer (Hexosyl ceramides)
Pubchem CID	145716899
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving GlcCer 18:0;O3/21:0

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 18:0;O3/21:0

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	4