RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0032749
RefMet name	SHexCer 18:1;O2/20:0
Alternative name	SHexCer(d18:1/20:0)
Systematic name	(3'-sulfo)Galbeta-Cer(d18:1/20:0)
Synonyms	PubChem Synonyms
Sum Composition	SHexCer 38:1;O2	View other entries in RefMet with this sum composition
Exact mass	835.584336 (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	C44H85NO11S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34351 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4 -2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,5 3)/b33-31+/t37-,38+,39+,41-,42?,43?,44+/m0/s1
InChIKey	AURCBSWGPREGRQ-WGBRVFJVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	SHexCer (Sulfatides)
Distribution of SHexCer 18:1;O2/20:0 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 SHexCer 18:1;O2/20:0
External Links
Pubchem CID	24779583
LIPID MAPS	LMSP06020010
KEGG ID	C06125
HMDB ID	HMDB0012315
Chemspider ID	24823253
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 SHexCer 18:1;O2/20:0

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;O2/20:0

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	2