Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34350
Common Name:	C22 Sulfatide
Systematic Name:	(3'-sulfo)Galbeta-Cer(d18:1/22:0)
RefMet Name:	SHexCer 18:1;O2/22:0
Synonyms:	C22 Sulfatide [PubChem Synonyms]
Exact Mass:	863.6156 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C46H89NO11S
InChIKey:	UAKYQMHTPLVMJD-VKNIJNTKSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Acidic glycosphingolipids [SP06]
LIPID MAPS subclass:	Sulfoglycosphingolipids (sulfatides) [SP0602]
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/CCCCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24779582
LIPID MAPS ID:	LMSP06020009
HMDB ID:	HMDB0012316
KEGG ID:	C06125
Chemspider ID:	24823252

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y