Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63689
Common Name:	C20 3-dehydrosphinganine
Systematic Name:	(2S)-2-amino-1-hydroxyicosan-3-one
RefMet Name:	3-Keto-C20 sphinganine
Synonyms:	(2S)-2-amino-1-hydroxyeicosan-3-one; 2-amino-1-hydroxyicosan-3-one; 3-dehydro-D-sphinganine (C20); 3-dehydroeicosadihydrosphingosine; 3-dehydroeicosasphinganine; 3-ketodihydrosphinganine (C20) [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:	FVOLNXKBISLPQY-IBGZPJMESA-N
LIPID MAPS Category:	Sphingolipids
LIPID MAPS mainclass:	Sphingoid bases
LIPID MAPS subclass:	Sphinganines
SMILES:	CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)N
Studies:	Available studies (via RefMet name)

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PubChem CID:	70678615
CHEBI ID:	65118

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