Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30475
Common Name:	3-ketosphingosine
Systematic Name:	3-keto-sphing-4-enine
RefMet Name:	3-Ketosphingosine
Synonyms:	(2S,4E)-3-ketosphingosine [PubChem Synonyms]
Exact Mass:	297.2668 (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:	C18H35NO2
InChIKey:	VWTPJNGTEYZXFV-ZWKQNVPVSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphing-4-enines (Sphingosines) [SP0101]
SMILES:	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9839212
LIPID MAPS ID:	LMSP01010002
CHEBI ID:	20096
HMDB ID:	HMDB0245914
KEGG ID:	C06121
Plant Metabolite Hub(Pmhub):	MS000019014

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