RefMet Compound Details

MW structure	34350 (View MW Metabolite Database details)
RefMet name	SHexCer 18:1;O2/22:0
Alternative name	SHexCer(d18:1/22:0)
Systematic name	(3'-sulfo)Galbeta-Cer(d18:1/22:0)
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCC CCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	SHexCer 40:1;O2	View other entries in RefMet with this sum composition
Exact mass	863.615636 (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	C46H89NO11S	View other entries in RefMet with this formula
InChI	InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10 -8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,5 3,54,55)/b35-33+/t39-,40+,41+,43-,44?,45?,46+/m0/s1
InChIKey	UAKYQMHTPLVMJD-GJOJTGTQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	SHexCer (Sulfatides)
Pubchem CID	24779582
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving SHexCer 18:1;O2/22:0

Rxn ID	KEGG Reaction	Enzyme
R04017	3'-Phosphoadenylyl sulfate + Galactosylceramide <=> Adenosine 3',5'-bisphosphate + Sulfatide	3'-Phosphoadenylylsulfate:galactosylceramide 3'-sulfotransferase
R04856	Sulfatide + H2O <=> Galactosylceramide + Sulfate	Sulfatide sulfohydrolase

Table of KEGG human pathways containing SHexCer 18:1;O2/22:0

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	2