Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65898
Common Name:	C20 sphingosine
Systematic Name:	(2S,3R,4E)-2-aminoicos-4-ene-1,3-diol
RefMet Name:	C20 Sphingosine
Synonyms:	(2S,3R,4E)-2-aminoeicos-4-ene-1,3-diol; C20 sphing-4-enine; eicosasphing-4-enine; eicosasphingosine; icosasphing-4-enine; icosasphingosine [PubChem Synonyms]
Exact Mass:	327.3137 (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:	C20H41NO2
InChIKey:	HTJSZHKGNMXZJN-YIVRLKKSSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	1,2-aminoalcohols [C0001897]
SMILES:	CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9862210
LIPID MAPS ID:	LMSP01040009
CHEBI ID:	71982

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