Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	156943
Common Name:	C22 Sphingosine
Systematic Name:	(E,2S,3R)-2-Aminodocos-4-ene-1,3-diol
RefMet Name:	C22 Sphingosine
Synonyms:	SPB 22:1; O2 [PubChem Synonyms]
Exact Mass:	355.3450 (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:	C22H45NO2
InChIKey:	BSHKJMWKIAPLFB-ICWQGCNBSA-N
LIPID MAPS Category:	Sphingolipids
LIPID MAPS mainclass:	Sphingoid bases
LIPID MAPS subclass:	Sphingoid base analogs
SMILES:	CCCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
Studies:	Available studies (via RefMet name)

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PubChem CID:

136212562

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