Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	156944
Common Name:	C20 Sphinganine
Systematic Name:	(2S,3R)-2-aminoicosane-1,3-diol
RefMet Name:	C20 Sphinganine
Synonyms:	SPB 20:0; O2 [PubChem Synonyms]
Exact Mass:	329.3294 (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:	C20H43NO2
InChIKey:	UFMHYBVQZSPWSS-VQTJNVASSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base homologs and variants [SP0104]
LIPID MAPS level4class:	\N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	1,2-aminoalcohols
SMILES:	CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)N)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