Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41832
Common Name:	SM(d18:0/23:0)
Systematic Name:	(2-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium
RefMet Name:	SM 18:0;O2/23:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	802.6928 (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:	C46H95N2O6P
InChIKey:	CRPAVAKPGRALOU-YWPUXERESA-N
LIPID MAPS Category:	Sphingolipids
LIPID MAPS mainclass:	Phosphosphingolipids
LIPID MAPS subclass:	SM
SMILES:	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

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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