RefMet Compound Details

RefMet ID	RM0010001
MW structure	89262 (View MW Metabolite Database details)
RefMet name	GalCer 21:0;O3/20:0
Alternative name	GalCer(t21:0/20:0)
Systematic name	N-(eicosanoyl)-1-beta-galactosyl-4R-hydroxyheneicosasphinganine
SMILES	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@H]([C@@H](CO)O1)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	GalCer 41:0;O3	View other entries in RefMet with this sum composition
Exact mass	815.685034 (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	C47H93NO9	View other entries in RefMet with this formula
InChI	InChI=1S/C47H93NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-42(51)48-39(38-56-47-46(55)45(54)44(53)41(37-49)57-47)43(5 2)40(50)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h39-41,43-47,49-50,52-55H,3-38H2,1-2H3,(H,48,51)/t39-,40+,41+,43-,44-,45?,4 6?,47+/m0/s1
InChIKey	YZLCMXVSCZXOFV-RHARVYOLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	HexCer (Hexosyl ceramides)
Pubchem CID	145716315
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving GalCer 21:0;O3/20:0

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

Table of KEGG human pathways containing GalCer 21:0;O3/20:0

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	4