Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30476
Common Name:	Sphinganine
Systematic Name:	Sphinganine
RefMet Name:	Sphinganine
Synonyms:	Dihydrosphingosine; Octadecasphinganine; D-erythro-Sphinganine; D-erythro-2-Amino-1,3-octadecanediol [PubChem Synonyms]
Exact Mass:	301.2981 (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:	C18H39NO2
InChIKey:	OTKJDMGTUTTYMP-ZWKOTPCHSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphinganines [SP0102]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCCCCCCCCC[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:	91486
LIPID MAPS ID:	LMSP01020001
CHEBI ID:	16566
HMDB ID:	HMDB0000269
KEGG ID:	C00836
Chemspider ID:	82609
METLIN ID:	5268
MetaCyc ID:	CPD-13612
NP-MRD ID(NMR):	NP0000117
Plant Metabolite Hub(Pmhub):	MS000000338

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