RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0045579
RefMet name	GalCer 20:0;O3/16:0
Alternative name	GalCer(t20:0/16:0)
Systematic name	N-(hexadecanoyl)-1-beta-galactosyl-4R-hydroxyeicosasphinganine
Synonyms	PubChem Synonyms
Sum Composition	GalCer 36:0;O3	View other entries in RefMet with this sum composition
Exact mass	745.606784 (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	C42H83NO9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	89228 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C42H83NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(45)38(47)34(33-51-42-41(50)40(49)39(48)36(32-44)52-42)43-37(46)3 1-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34-36,38-42,44-45,47-50H,3-33H2,1-2H3,(H,43,46)/t34-,35+,36+,38-,39-,40-,41+,42+/m0/s1
InChIKey	BQKUZQDENZYJAZ-WQHUJTGISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@H]1C(C([C@H]([C@@H](CO)O1)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	HexCer (Hexosyl ceramides)
Distribution of GalCer 20:0;O3/16:0 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting GalCer 20:0;O3/16:0
External Links
Pubchem CID	145716281
LIPID MAPS	LMSP05019FN6
KEGG ID	C02686
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving GalCer 20:0;O3/16:0

Rxn ID	KEGG Reaction	Enzyme
R01500	UDP-alpha-D-galactose + N-Acylsphingosine <=> UDP + Galactosylceramide	UDP-alpha-D-galactose:N-acylsphingosine D-galactosyltransferase
R03617	Galactosylceramide + H2O <=> D-Galactose + N-Acylsphingosine	D-galactosyl-N-acylsphingosine galactohydrolase
R04017	3'-Phosphoadenylyl sulfate + Galactosylceramide <=> Adenosine 3',5'-bisphosphate + Sulfatide	3'-Phosphoadenylylsulfate:galactosylceramide 3'-sulfotransferase
R04018	Galactosylceramide + N-Acetylneuraminate <=> GM4 + H2O	Acylneuraminyl hydrolase
R04019	Digalactosylceramide + H2O <=> Galactosylceramide + D-Galactose	Digalactosylceramide galactohydrolase
R04856	Sulfatide + H2O <=> Galactosylceramide + Sulfate	Sulfatide sulfohydrolase

Table of KEGG human pathways containing GalCer 20:0;O3/16:0

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	6