RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0044474
RefMet name	GlcCer 16:2;O2(4E,6E)/22:0;O
Alternative name	GlcCer(d16:2(4E,6E)/22:0(OH))
Systematic name	N-(2-hydroxy-docosanoyl)-1-beta-glucosyl-4E,6E-hexadecasphingadienine
Synonyms	PubChem Synonyms
Sum Composition	GlcCer 38:2;O3	View other entries in RefMet with this sum composition
Exact mass	769.606784 (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	C44H83NO9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	31133 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)5 4-44)37(47)32-30-28-26-24-22-14-12-10-8-6-4-2/h26,28,30,32,36-42,44,46-51H,3-25,27,29,31,33-35H2,1-2H3,(H,45,52)/b28-26+,32-30+/t3 6-,37+,38?,39+,40+,41?,42?,44+/m0/s1
InChIKey	STIFGZZLSCRRTP-FYHQQEBXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCC(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/CCCCCCCCC)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 GlcCer 16:2;O2(4E,6E)/22:0;O 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 GlcCer 16:2;O2(4E,6E)/22:0;O
External Links
Pubchem CID	70699261
LIPID MAPS	LMSP0501AA80
KEGG ID	C01190
Structural annotation level
Annotation level	3   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving GlcCer 16:2;O2(4E,6E)/22:0;O

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 GlcCer 16:2;O2(4E,6E)/22:0;O

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	4