RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0020904
RefMet name	GalCer 21:1;O2/18:0
Alternative name	GalCer(d21:1/18:0)
Systematic name	N-(octadecanoyl)-1-beta-galactosyl-4E-heneicosasphingenine
Synonyms	PubChem Synonyms
Sum Composition	GalCer 39:1;O2	View other entries in RefMet with this sum composition
Exact mass	769.643169 (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	C45H87NO8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	88960 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C45H87NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(48)38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)46-41(49)3 5-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h32,34,38-40,42-45,47-48,50-52H,3-31,33,35-37H2,1-2H3,(H,46,49)/b34-32+/t38-,39+,40+ ,42-,43-,44+,45+/m0/s1
InChIKey	UGFPKBOBEAHNSL-RBVASGJMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@H]([C@@H](CO)O1)O)O)O)NC(=O)CCCCCCCCCCCCCCCCC)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 21:1;O2/18:0 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 21:1;O2/18:0
External Links
Pubchem CID	145716013
LIPID MAPS	LMSP05019F16
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 21:1;O2/18:0

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 21:1;O2/18:0

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	6